{1-[2-(4-fluorophenyl)benzoyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol

• ChemBase编号: 365326
• 分子式: C26H25F2NO2
• 平均质量: 421.4790064
• 单一同位素质量: 421.18533549
• SMILES: C(=O)(N1CC(Cc2c(F)cccc2)(CO)CCC1)c1c(c2ccc(cc2)F)cccc1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1ccccc1c1ccc(cc1)F)Cc1ccccc1F
• InChI: InChI=1S/C26H25F2NO2/c27-21-12-10-19(11-13-21)22-7-2-3-8-23(22)25(31)29-15-5-14-26(17-29,18-30)16-20-6-1-4-9-24(20)28/h1-4,6-13,30H,5,14-18H2
• InChIKey: DSBMHONFFGWIDP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[2-(4-fluorophenyl)benzoyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• IUPAC传统名: {1-[2-(4-fluorophenyl)benzoyl]-3-[(2-fluorophenyl)methyl]piperidin-3-yl}methanol
• 别名: {3-(2-fluorobenzyl)-1-[(4'-fluoro-2-biphenylyl)carbonyl]-3-piperidinyl}methanol

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: false
• Acid pKa: 15.059475
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 5.0948086
• LogD (pH = 7.4): 5.0948086
• Log P: 5.0948086
• 摩尔折射率: 117.9812 cm^3
• 极化性: 45.7773 Å^3
• 极化表面积: 40.54 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 2
• 质子供体: 1
• Log P: 4.46
• LOG S: -6.0
• 极化表面积: 40.54 Å^2