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

• ChemBase编号: 606296
• 分子式: C21H30N2O4
• 平均质量: 374.4739
• 单一同位素质量: 374.22055745
• SMILES: N1(C(=O)C2CC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C21H30N2O4/c1-26-18-9-8-17(19(12-18)27-2)13-22-20(24)10-5-15-4-3-11-23(14-15)21(25)16-6-7-16/h8-9,12,15-16H,3-7,10-11,13-14H2,1-2H3,(H,22,24)
• InChIKey: IEAWQTNRKURRJB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.42572
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8069581
• LogD (pH = 7.4): 1.8069586
• Log P: 1.8069586
• 摩尔折射率: 103.3974 cm^3
• 极化性: 40.271893 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: 1.46
• LOG S: -3.18
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 8