1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperidin-4-ol

• ChemBase编号: 463328
• 分子式: C20H23ClFNO3
• 平均质量: 379.8529232
• 单一同位素质量: 379.1350495
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)CN1CCC(CC1)(c1ccc(cc1)F)O
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC(CC1)(O)c1ccc(cc1)F)Cl
• InChI: InChI=1S/C20H23ClFNO3/c1-25-18-12-19(26-2)17(21)11-14(18)13-23-9-7-20(24,8-10-23)15-3-5-16(22)6-4-15/h3-6,11-12,24H,7-10,13H2,1-2H3
• InChIKey: WYERVJJJHJENDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperidin-4-ol
• IUPAC传统名: 1-[(5-chloro-2,4-dimethoxyphenyl)methyl]-4-(4-fluorophenyl)piperidin-4-ol
• 别名: 1-(5-chloro-2,4-dimethoxybenzyl)-4-(4-fluorophenyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.96833
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6803961
• LogD (pH = 7.4): 3.1265743
• Log P: 3.3123481
• 摩尔折射率: 100.7748 cm^3
• 极化性: 38.975727 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.63
• LOG S: -3.21
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 5