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

• ChemBase编号: 535641
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(Cc2c(O)cccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccccc1O
• InChI: InChI=1S/C24H32N2O4/c1-29-21-11-10-19(23(14-21)30-2)15-25-24(28)12-9-18-6-5-13-26(16-18)17-20-7-3-4-8-22(20)27/h3-4,7-8,10-11,14,18,27H,5-6,9,12-13,15-17H2,1-2H3,(H,25,28)
• InChIKey: VRBITGXGVUXOAO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.307028
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.11817951
• LogD (pH = 7.4): 1.2384162
• Log P: 2.0715196
• 摩尔折射率: 118.3205 cm^3
• 极化性: 45.976723 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: 3.23
• LOG S: -3.53
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 7