3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide

• ChemBase编号: 536235
• 分子式: C24H31ClN2O4
• 平均质量: 446.96694
• 单一同位素质量: 446.19723516
• SMILES: c1(CN2CC(CCC(=O)NCc3c(cc(cc3)OC)OC)CCC2)c(ccc(c1)Cl)O
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1cc(Cl)ccc1O
• InChI: InChI=1S/C24H31ClN2O4/c1-30-21-8-6-18(23(13-21)31-2)14-26-24(29)10-5-17-4-3-11-27(15-17)16-19-12-20(25)7-9-22(19)28/h6-9,12-13,17,28H,3-5,10-11,14-16H2,1-2H3,(H,26,29)
• InChIKey: AOPSPADCEICVIV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[(5-chloro-2-hydroxyphenyl)methyl]piperidin-3-yl}-N-[(2,4-dimethoxyphenyl)methyl]propanamide
• 别名: 3-[1-(5-chloro-2-hydroxybenzyl)-3-piperidinyl]-N-(2,4-dimethoxybenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 7.724321
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.88142395
• LogD (pH = 7.4): 2.4756386
• Log P: 2.766059
• 摩尔折射率: 123.1253 cm^3
• 极化性: 47.84183 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.25
• LOG S: -4.27
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7