(3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 821598
• 分子式: C20H21F2N3O3
• 平均质量: 389.3958464
• 单一同位素质量: 389.15509799
• SMILES: [C@@H]1(C(=O)NCc2ccncc2)C[C@H](C(=O)O)CN(C1)Cc1c(cc(cc1)F)F
• Canonical SMILES: O=C([C@H]1CN(C[C@H](C1)C(=O)O)Cc1ccc(cc1F)F)NCc1ccncc1
• InChI: InChI=1S/C20H21F2N3O3/c21-17-2-1-14(18(22)8-17)10-25-11-15(7-16(12-25)20(27)28)19(26)24-9-13-3-5-23-6-4-13/h1-6,8,15-16H,7,9-12H2,(H,24,26)(H,27,28)/t15-,16+/m1/s1
• InChIKey: MXNPFMAYGKHADB-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-[(pyridin-4-ylmethyl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(2,4-difluorobenzyl)-5-{[(4-pyridinylmethyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1651785
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.0778217
• LogD (pH = 7.4): -1.0606333
• Log P: -1.011007
• 摩尔折射率: 98.5219 cm^3
• 极化性: 37.539043 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: 0.9
• LOG S: -1.51
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 6