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

• ChemBase编号: 613992
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)C(C)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C(C)C
• InChI: InChI=1S/C21H32N2O4/c1-15(2)21(25)23-11-5-6-16(14-23)7-10-20(24)22-13-17-8-9-18(26-3)12-19(17)27-4/h8-9,12,15-16H,5-7,10-11,13-14H2,1-4H3,(H,22,24)
• InChIKey: UPVZBTUTKVAZAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.51027
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.270684
• LogD (pH = 7.4): 2.2706845
• Log P: 2.2706845
• 摩尔折射率: 105.1996 cm^3
• 极化性: 40.995422 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.63
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8