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

• ChemBase编号: 503669
• 分子式: C20H20ClN3O4
• 平均质量: 401.8435
• 单一同位素质量: 401.11423382
• SMILES: N1(C(=O)c2c(Cl)cccc2)C[C@@H](C(=O)NCc2ncccc2)C[C@@H](C1)C(=O)O
• Canonical SMILES: O=C([C@H]1C[C@@H](CN(C1)C(=O)c1ccccc1Cl)C(=O)O)NCc1ccccn1
• InChI: InChI=1S/C20H20ClN3O4/c21-17-7-2-1-6-16(17)19(26)24-11-13(9-14(12-24)20(27)28)18(25)23-10-15-5-3-4-8-22-15/h1-8,13-14H,9-12H2,(H,23,25)(H,27,28)/t13-,14-/m0/s1
• InChIKey: JULRZIURWWNYII-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.6674812
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.17173074
• LogD (pH = 7.4): -1.7449373
• Log P: 0.7621145
• 摩尔折射率: 102.7008 cm^3
• 极化性: 39.54466 Å^3
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.44
• LOG S: -1.21
• 极化表面积: 99.6 Å^2
• 可自由旋转的化学键: 5