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

• ChemBase编号: 637405
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: [C@H]1(C(=O)NCc2ncccc2)C[C@H](C(=O)O)CN(C1)Cc1ccccc1
• Canonical SMILES: O=C([C@@H]1CN(Cc2ccccc2)C[C@H](C1)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C20H23N3O3/c24-19(22-11-18-8-4-5-9-21-18)16-10-17(20(25)26)14-23(13-16)12-15-6-2-1-3-7-15/h1-9,16-17H,10-14H2,(H,22,24)(H,25,26)/t16-,17-/m0/s1
• InChIKey: NDPTYVTVKOUNRK-IRXDYDNUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-benzyl-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-benzyl-5-[(pyridin-2-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-benzyl-5-{[(2-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.906546
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2310978
• LogD (pH = 7.4): -1.2065933
• Log P: -1.2051406
• 摩尔折射率: 97.5669 cm^3
• 极化性: 38.112095 Å^3
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.76
• LOG S: -1.13
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6