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

• ChemBase编号: 708950
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-(3-phenylpropyl)-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-(3-phenylpropyl)-5-[(pyridin-3-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(3-phenylpropyl)-5-{[(3-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.322072
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6196592
• LogD (pH = 7.4): -0.553423
• Log P: -0.554224
• 摩尔折射率: 107.4451 cm^3
• 极化性: 41.7186 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.73
• LOG S: -2.16
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 8