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

• ChemBase ID: 342520
• Molecular Formular: C22H27N3O3
• Molecular Mass: 381.46808
• Monoisotopic Mass: 381.20524174
• SMILES: [C@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)CCCc1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CN(CCCc2ccccc2)C[C@H](C1)C(=O)NCc1ccccn1
• InChI: InChI=1S/C22H27N3O3/c26-21(24-14-20-10-4-5-11-23-20)18-13-19(22(27)28)16-25(15-18)12-6-9-17-7-2-1-3-8-17/h1-5,7-8,10-11,18-19H,6,9,12-16H2,(H,24,26)(H,27,28)/t18-,19-/m0/s1
• InChIKey: UDWLCWAXOYQFSL-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9451141
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.4981853
• LogD (pH = 7.4): -0.4715365
• Log P: -0.47143963
• Molar Refractivity: 106.9229 cm^3
• Polarizability: 41.719444 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