(3S,5R)-1-[(2E)-3-phenylprop-2-en-1-yl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 730052
• Molecular Formular: C22H25N3O3
• Molecular Mass: 379.4522
• Monoisotopic Mass: 379.18959168
• SMILES: [C@@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)C/C=C/c1ccccc1
• Canonical SMILES: O=C([C@H]1CN(C/C=C/c2ccccc2)C[C@H](C1)C(=O)O)NCc1cccnc1
• InChI: InChI=1S/C22H25N3O3/c26-21(24-14-18-8-4-10-23-13-18)19-12-20(22(27)28)16-25(15-19)11-5-9-17-6-2-1-3-7-17/h1-10,13,19-20H,11-12,14-16H2,(H,24,26)(H,27,28)/b9-5+/t19-,20+/m1/s1
• InChIKey: CMDYFDLFDPYXCN-OIJNNWEZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5R)-1-[(2E)-3-phenylprop-2-en-1-yl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5R)-1-[(2E)-3-phenylprop-2-en-1-yl]-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5R*)-1-[(2E)-3-phenyl-2-propen-1-yl]-5-{[(3-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2504268
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7402066
• LogD (pH = 7.4): -0.68302226
• Log P: -0.67856497
• Molar Refractivity: 108.4077 cm^3
• Polarizability: 41.625744 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.45
• LOG S: -1.91
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 7