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(3S,5R)-1-(2-phenylethyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
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ChemBase ID:
410252
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Molecular Formular:
C21H25N3O3
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Molecular Mass:
367.4415
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Monoisotopic Mass:
367.18959168
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SMILES and InChIs
SMILES:
[C@@H]1(C(=O)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)CCc1ccccc1
Canonical SMILES:
O=C([C@H]1CN(CCc2ccccc2)C[C@H](C1)C(=O)O)NCc1ccncc1
InChI:
InChI=1S/C21H25N3O3/c25-20(23-13-17-6-9-22-10-7-17)18-12-19(21(26)27)15-24(14-18)11-8-16-4-2-1-3-5-16/h1-7,9-10,18-19H,8,11-15H2,(H,23,25)(H,26,27)/t18-,19+/m1/s1
InChIKey:
RQQWYZQXCGKIDO-MOPGFXCFSA-N
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Cite this record
CBID:410252 http://www.chembase.cn/molecule-410252.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,5R)-1-(2-phenylethyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
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IUPAC Traditional name
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(3S,5R)-1-(2-phenylethyl)-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
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Synonyms
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(3S*,5R*)-1-(2-phenylethyl)-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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3.3579729
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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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-1.10276
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LogD (pH = 7.4)
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-0.99889606
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Log P
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-1.0002702
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Molar Refractivity
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102.8441 cm3
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Polarizability
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39.87721 Å3
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Polar Surface Area
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82.53 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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5
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H Donor
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2
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Log P
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1.17
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LOG S
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-1.58
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Polar Surface Area
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82.53 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