(3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase编号: 394595
• 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)Nc2cnc(cc2)C)C[C@H](C(=O)O)CN(C1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Cc1ccc(cn1)NC(=O)[C@H]1CN(C[C@H](C1)C(=O)O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H21F2N3O3/c1-12-2-5-17(8-23-12)24-19(26)14-6-15(20(27)28)11-25(10-14)9-13-3-4-16(21)7-18(13)22/h2-5,7-8,14-15H,6,9-11H2,1H3,(H,24,26)(H,27,28)/t14-,15+/m1/s1
• InChIKey: NFDOSDNMLOKYPM-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[(2,4-difluorophenyl)methyl]-5-[(6-methylpyridin-3-yl)carbamoyl]piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(2,4-difluorobenzyl)-5-{[(6-methyl-3-pyridinyl)amino]carbonyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.0808637
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6333197
• LogD (pH = 7.4): -0.66926503
• Log P: -0.58468497
• 摩尔折射率: 100.0592 cm^3
• 极化性: 37.45991 Å^3
• 极化表面积: 82.53 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: 1.77
• LOG S: -3.55
• 极化表面积: 82.53 Å^2
• 可自由旋转的化学键: 5