N-({1-[(3,5-dimethoxyphenyl)methyl]piperidin-3-yl}methyl)-2-(4-methoxyphenyl)acetamide

• ChemBase编号: 315225
• 分子式: C24H32N2O4
• 平均质量: 412.52188
• 单一同位素质量: 412.23620751
• SMILES: N1(Cc2cc(cc(c2)OC)OC)CC(CNC(=O)Cc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)CC(=O)NCC1CCCN(C1)Cc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C24H32N2O4/c1-28-21-8-6-18(7-9-21)13-24(27)25-15-19-5-4-10-26(16-19)17-20-11-22(29-2)14-23(12-20)30-3/h6-9,11-12,14,19H,4-5,10,13,15-17H2,1-3H3,(H,25,27)
• InChIKey: YRXLBFVAAKEIJO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.265101
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.16901913
• LogD (pH = 7.4): 1.9431535
• Log P: 2.8081505
• 摩尔折射率: 118.257 cm^3
• 极化性: 46.049202 Å^3
• 极化表面积: 60.03 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: 1
• Log P: 3.08
• LOG S: -3.51
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6