N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]propanamide

• ChemBase编号: 363162
• 分子式: C21H30N4O3
• 平均质量: 386.4879
• 单一同位素质量: 386.23179084
• SMILES: n1c(c[nH]c1)CN1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C21H30N4O3/c1-27-19-7-6-17(20(10-19)28-2)11-23-21(26)8-5-16-4-3-9-25(13-16)14-18-12-22-15-24-18/h6-7,10,12,15-16H,3-5,8-9,11,13-14H2,1-2H3,(H,22,24)(H,23,26)
• InChIKey: BGVVZZBQGASZRG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]propanamide
• IUPAC传统名: N-[(2,4-dimethoxyphenyl)methyl]-3-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-(2,4-dimethoxybenzyl)-3-[1-(1H-imidazol-4-ylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 12.906796
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.55831337
• LogD (pH = 7.4): 1.0002793
• Log P: 1.487743
• 摩尔折射率: 108.7722 cm^3
• 极化性: 42.191162 Å^3
• 极化表面积: 79.48 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: 1.78
• LOG S: -2.63
• 极化表面积: 79.48 Å^2
• 可自由旋转的化学键: 7