(3S,5R)-1-cyclohexyl-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 533779
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: N1(C[C@H](C(=O)Nc2cnc(cc2)C)C[C@@H](C1)C(=O)O)C1CCCCC1
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)C1CCCCC1)Nc1ccc(nc1)C
• InChI: InChI=1S/C19H27N3O3/c1-13-7-8-16(10-20-13)21-18(23)14-9-15(19(24)25)12-22(11-14)17-5-3-2-4-6-17/h7-8,10,14-15,17H,2-6,9,11-12H2,1H3,(H,21,23)(H,24,25)/t14-,15+/m1/s1
• InChIKey: YYDGHIWLKNVHDR-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-cyclohexyl-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-cyclohexyl-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-cyclohexyl-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.269383
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.8600704
• LogD (pH = 7.4): -0.78706
• Log P: -0.78742516
• Molar Refractivity: 96.028 cm^3
• Polarizability: 36.925877 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.15
• LOG S: -3.56
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 4