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(3S,5S)-5-[(pyridin-4-ylmethyl)carbamoyl]-1-[(1r,4r)-4-methylcyclohexanecarbonyl]piperidine-3-carboxylic acid
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ChemBase ID:
410418
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Molecular Formular:
C21H29N3O4
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Molecular Mass:
387.47266
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Monoisotopic Mass:
387.21580642
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SMILES and InChIs
SMILES:
N1(C(=O)[C@@H]2CC[C@H](CC2)C)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ccncc2)C1
Canonical SMILES:
C[C@@H]1CC[C@H](CC1)C(=O)N1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccncc1
InChI:
InChI=1S/C21H29N3O4/c1-14-2-4-16(5-3-14)20(26)24-12-17(10-18(13-24)21(27)28)19(25)23-11-15-6-8-22-9-7-15/h6-9,14,16-18H,2-5,10-13H2,1H3,(H,23,25)(H,27,28)/t14-,16-,17-,18-/m0/s1
InChIKey:
NFXJJZZPVLRPTC-DKIMLUQUSA-N
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Cite this record
CBID:410418 http://www.chembase.cn/molecule-410418.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,5S)-5-[(pyridin-4-ylmethyl)carbamoyl]-1-[(1r,4r)-4-methylcyclohexanecarbonyl]piperidine-3-carboxylic acid
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IUPAC Traditional name
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(3S,5S)-5-[(pyridin-4-ylmethyl)carbamoyl]-1-[(1r,4r)-4-methylcyclohexanecarbonyl]piperidine-3-carboxylic acid
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Synonyms
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(3S*,5S*)-1-[(trans-4-methylcyclohexyl)carbonyl]-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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4.0528502
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-8.448627E-4
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LogD (pH = 7.4)
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-1.6303704
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Log P
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0.29637915
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Molar Refractivity
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103.4985 cm3
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Polarizability
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40.4 Å3
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Polar Surface Area
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99.6 Å2
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Rotatable Bonds
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5
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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1.18
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LOG S
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-1.73
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Polar Surface Area
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99.6 Å2
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Rotatable Bonds
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5
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent