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(3S,5S)-1-(3-methoxypropanoyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
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ChemBase ID:
321922
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Molecular Formular:
C17H23N3O5
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Molecular Mass:
349.38162
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Monoisotopic Mass:
349.16377085
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SMILES and InChIs
SMILES:
N1(C(=O)CCOC)C[C@@H](C(=O)O)C[C@H](C(=O)NCc2ccncc2)C1
Canonical SMILES:
COCCC(=O)N1C[C@H](C[C@@H](C1)C(=O)O)C(=O)NCc1ccncc1
InChI:
InChI=1S/C17H23N3O5/c1-25-7-4-15(21)20-10-13(8-14(11-20)17(23)24)16(22)19-9-12-2-5-18-6-3-12/h2-3,5-6,13-14H,4,7-11H2,1H3,(H,19,22)(H,23,24)/t13-,14-/m0/s1
InChIKey:
AVOJFXHONFFFGG-KBPBESRZSA-N
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Cite this record
CBID:321922 http://www.chembase.cn/molecule-321922.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,5S)-1-(3-methoxypropanoyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
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IUPAC Traditional name
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(3S,5S)-1-(3-methoxypropanoyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
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Synonyms
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(3S*,5S*)-1-(3-methoxypropanoyl)-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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3.977493
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H Acceptors
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6
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H Donor
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2
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LogD (pH = 5.5)
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-2.3896217
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LogD (pH = 7.4)
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-4.0059447
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Log P
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-2.0881946
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Molar Refractivity
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88.9005 cm3
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Polarizability
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34.519634 Å3
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Polar Surface Area
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108.83 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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6
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H Donor
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2
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Log P
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-1.36
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LOG S
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-0.6
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Polar Surface Area
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108.83 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent