[1-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 379043
• 分子式: C20H20ClF2NO2
• 平均质量: 379.8281064
• 单一同位素质量: 379.11506301
• SMILES: C(=O)(c1c(cc(cc1)F)Cl)N1CC(Cc2ccc(F)cc2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccc(cc1Cl)F)Cc1ccc(cc1)F
• InChI: InChI=1S/C20H20ClF2NO2/c21-18-10-16(23)6-7-17(18)19(26)24-9-1-8-20(12-24,13-25)11-14-2-4-15(22)5-3-14/h2-7,10,25H,1,8-9,11-13H2
• InChIKey: KHAQBAORIPNTRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(2-chloro-4-fluorobenzoyl)-3-[(4-fluorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-(2-chloro-4-fluorobenzoyl)-3-(4-fluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• LogD (pH = 7.4): 4.051628
• Log P: 4.051628
• 摩尔折射率: 97.6498 cm^3
• 极化性: 36.824635 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 15.059616
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.051628

Provided by Chembridge

• Log P: 3.37
• LOG S: -4.88
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 2
• 质子供体: 1