4-(4-chlorophenyl)-1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}butan-1-one

• ChemBase编号: 411797
• 分子式: C23H26ClF2NO2
• 平均质量: 421.9078464
• 单一同位素质量: 421.1620132
• SMILES: N1(C(=O)CCCc2ccc(Cl)cc2)CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)CCCc1ccc(cc1)Cl)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H26ClF2NO2/c24-19-8-5-17(6-9-19)3-1-4-22(29)27-12-2-11-23(15-27,16-28)14-18-7-10-20(25)13-21(18)26/h5-10,13,28H,1-4,11-12,14-16H2
• InChIKey: SQBHANVARVGCOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-chlorophenyl)-1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}butan-1-one
• IUPAC传统名: 4-(4-chlorophenyl)-1-{3-[(2,4-difluorophenyl)methyl]-3-(hydroxymethyl)piperidin-1-yl}butan-1-one
• 别名: [1-[4-(4-chlorophenyl)butanoyl]-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.05949
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.9209304
• LogD (pH = 7.4): 4.920931
• Log P: 4.920931
• 摩尔折射率: 110.9032 cm^3
• 极化性: 42.49936 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.91
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 7