N-(2,4-dimethoxyphenyl)-3-[1-(1H-imidazole-4-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 461036
• 分子式: C20H26N4O4
• 平均质量: 386.44484
• 单一同位素质量: 386.19540533
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2c(cc(cc2)OC)OC)nc[nH]c1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)c1c[nH]cn1
• InChI: InChI=1S/C20H26N4O4/c1-27-15-4-5-16(18(11-15)28-2)23-19(25)6-3-14-7-9-24(10-8-14)20(26)17-12-21-13-22-17/h4-5,11-14H,3,6-10H2,1-2H3,(H,21,22)(H,23,25)
• InChIKey: GLCKFIWLTJZGMH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.878012
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.3570768
• LogD (pH = 7.4): 1.3636326
• Log P: 1.3638587
• 摩尔折射率: 106.2743 cm^3
• 极化性: 39.858757 Å^3
• 极化表面积: 96.55 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: 5
• 质子供体: 2
• Log P: 0.56
• LOG S: -4.26
• 极化表面积: 96.55 Å^2
• 可自由旋转的化学键: 5