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

• ChemBase编号: 390434
• 分子式: C21H25N3O4
• 平均质量: 383.4409
• 单一同位素质量: 383.1845063
• SMILES: [C@@H]1(C(=O)NCc2cnccc2)C[C@H](C(=O)O)CN(C1)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1CN1C[C@@H](C[C@@H](C1)C(=O)O)C(=O)NCc1cccnc1
• InChI: InChI=1S/C21H25N3O4/c1-28-19-7-3-2-6-16(19)12-24-13-17(9-18(14-24)21(26)27)20(25)23-11-15-5-4-8-22-10-15/h2-8,10,17-18H,9,11-14H2,1H3,(H,23,25)(H,26,27)/t17-,18+/m1/s1
• InChIKey: GEEPYIKPTGUUBH-MSOLQXFVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.162386
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.5075932
• LogD (pH = 7.4): -1.4517266
• Log P: -1.4466488
• 摩尔折射率: 104.5523 cm^3
• 极化性: 40.63897 Å^3
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 0.68
• LOG S: -1.28
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 7