3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid

• ChemBase编号: 818216
• 分子式: C19H17ClFNO3
• 平均质量: 361.7945832
• 单一同位素质量: 361.08809931
• SMILES: C(=O)(N1CC(c2cc(C(=O)O)ccc2)CCC1)c1c(F)cccc1Cl
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)C(=O)c1c(F)cccc1Cl
• InChI: InChI=1S/C19H17ClFNO3/c20-15-7-2-8-16(21)17(15)18(23)22-9-3-6-14(11-22)12-4-1-5-13(10-12)19(24)25/h1-2,4-5,7-8,10,14H,3,6,9,11H2,(H,24,25)
• InChIKey: HHJINSFGAROZCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid
• IUPAC传统名: 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid
• 别名: 3-[1-(2-chloro-6-fluorobenzoyl)piperidin-3-yl]benzoic acid

理论计算性质

JChem

• Acid pKa: 4.0409617
• 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: 35.178585 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: 2.97
• LOG S: -4.37
• 极化表面积: 57.61 Å^2
• 可自由旋转的化学键: 3