(3S,5S)-1-(cyclopentylmethyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 781023
• Molecular Formular: C19H27N3O3
• Molecular Mass: 345.43598
• Monoisotopic Mass: 345.20524174
• SMILES: [C@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)CC1CCCC1
• Canonical SMILES: O=C([C@@H]1CN(CC2CCCC2)C[C@H](C1)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C19H27N3O3/c23-18(21-10-17-7-3-4-8-20-17)15-9-16(19(24)25)13-22(12-15)11-14-5-1-2-6-14/h3-4,7-8,14-16H,1-2,5-6,9-13H2,(H,21,23)(H,24,25)/t15-,16-/m0/s1
• InChIKey: QWMNETNXTQBVSK-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,5S)-1-(cyclopentylmethyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: (3S,5S)-1-(cyclopentylmethyl)-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• Synonyms: (3S*,5S*)-1-(cyclopentylmethyl)-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9678905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.2873899
• LogD (pH = 7.4): -1.2588983
• Log P: -1.2593008
• Molar Refractivity: 94.0983 cm^3
• Polarizability: 37.009243 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.25
• LOG S: -1.49
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 6