3-[1-(4-chloro-2-fluorobenzoyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 834178
• 分子式: C19H17ClFNO3
• 平均质量: 361.7945832
• 单一同位素质量: 361.08809931
• SMILES: C(=O)(c1c(cc(cc1)Cl)F)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Clc1ccc(c(c1)F)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C19H17ClFNO3/c20-15-6-7-16(17(21)10-15)18(23)22-8-2-5-14(11-22)12-3-1-4-13(9-12)19(24)25/h1,3-4,6-7,9-10,14H,2,5,8,11H2,(H,24,25)
• InChIKey: VEZJNMQAIPGLLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(4-chloro-2-fluorobenzoyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(4-chloro-2-fluorobenzoyl)piperidin-3-yl]benzoic acid
• 别名: 3-[1-(4-chloro-2-fluorobenzoyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.040962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5545135
• LogD (pH = 7.4): 0.8896045
• Log P: 4.0247107
• 摩尔折射率: 93.9158 cm^3
• 极化性: 35.165516 Å^3
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.62
• LOG S: -4.08
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3