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

• ChemBase ID: 708950
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: [C@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)CCCc1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(CCCc2ccccc2)C[C@H](C1)C(=O)NCc1cccnc1
• InChI: InChI=1S/C22H27N3O3/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/h1-4,6-8,10,13,19-20H,5,9,11-12,14-16H2,(H,24,26)(H,27,28)/t19-,20-/m0/s1
• InChIKey: OPXCKXPIGGSUGG-PMACEKPBSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.322072
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.6196592
• LogD (pH = 7.4): -0.553423
• Log P: -0.554224
• Molar Refractivity: 107.4451 cm^3
• Polarizability: 41.7186 Å^3
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.73
• LOG S: -2.16
• Polar Surface Area: 82.53 Å^2
• Rotatable Bonds: 8