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

• ChemBase编号: 335321
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC)C1CC=CCC1
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)C1CCC=CC1
• InChI: InChI=1S/C23H32N2O4/c1-28-19-9-10-20(21(16-19)29-2)24-22(26)11-8-17-12-14-25(15-13-17)23(27)18-6-4-3-5-7-18/h3-4,9-10,16-18H,5-8,11-15H2,1-2H3,(H,24,26)
• InChIKey: ZRSKNISKPQSDEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.809385
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.9938831
• LogD (pH = 7.4): 2.993883
• Log P: 2.9938846
• 摩尔折射率: 115.3398 cm^3
• 极化性: 43.69802 Å^3
• 极化表面积: 67.87 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: 4
• 质子供体: 1
• Log P: 2.02
• LOG S: -4.66
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5