2-(4-carbamoylpiperidin-1-yl)-2-(4-chloro-3-fluorophenyl)acetic acid

• ChemBase编号: 775823
• 分子式: C14H16ClFN2O3
• 平均质量: 314.7398432
• 单一同位素质量: 314.08334828
• SMILES: c1(C(N2CCC(C(=O)N)CC2)C(=O)O)cc(c(cc1)Cl)F
• Canonical SMILES: OC(=O)C(c1ccc(c(c1)F)Cl)N1CCC(CC1)C(=O)N
• InChI: InChI=1S/C14H16ClFN2O3/c15-10-2-1-9(7-11(10)16)12(14(20)21)18-5-3-8(4-6-18)13(17)19/h1-2,7-8,12H,3-6H2,(H2,17,19)(H,20,21)
• InChIKey: MCBDHJLIZIOVFU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-carbamoylpiperidin-1-yl)-2-(4-chloro-3-fluorophenyl)acetic acid
• IUPAC传统名: (4-carbamoylpiperidin-1-yl)(4-chloro-3-fluorophenyl)acetic acid
• 别名: [4-(aminocarbonyl)piperidin-1-yl](4-chloro-3-fluorophenyl)acetic acid

理论计算性质

JChem

• Acid pKa: 1.1239305
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.101658
• LogD (pH = 7.4): -1.1849475
• Log P: -1.1008571
• 摩尔折射率: 75.6559 cm^3
• 极化性: 29.278349 Å^3
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.4
• LOG S: -4.76
• 极化表面积: 83.63 Å^2
• 可自由旋转的化学键: 4