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

• ChemBase编号: 679453
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: [C@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)O)CN(C1)Cc1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@@H]1CN(C[C@H](C1)C(=O)O)Cc1ccc(cc1F)F
• InChI: InChI=1S/C20H19F3N2O3/c21-15-3-5-17(6-4-15)24-19(26)13-7-14(20(27)28)11-25(10-13)9-12-1-2-16(22)8-18(12)23/h1-6,8,13-14H,7,9-11H2,(H,24,26)(H,27,28)/t13-,14-/m0/s1
• InChIKey: HJFQDNFODOSBTJ-KBPBESRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 3.1324692
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.6662047
• LogD (pH = 7.4): 0.5661125
• Log P: 0.663968
• 摩尔折射率: 97.841 cm^3
• 极化性: 36.320667 Å^3

Provided by Chembridge

• 极化表面积: 69.64 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2
• Log P: 2.52
• LOG S: -4.21