3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-(3,5-dimethoxyphenyl)propanamide

• ChemBase编号: 338750
• 分子式: C23H32N2O4
• 平均质量: 400.51118
• 单一同位素质量: 400.23620751
• SMILES: N1(C(=O)C2=CCCCC2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)C2=CCCCC2)cc(c1)OC
• InChI: InChI=1S/C23H32N2O4/c1-28-20-13-19(14-21(15-20)29-2)24-22(26)11-10-17-7-6-12-25(16-17)23(27)18-8-4-3-5-9-18/h8,13-15,17H,3-7,9-12,16H2,1-2H3,(H,24,26)
• InChIKey: MRNAKMUANLOWKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-(3,5-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-[1-(cyclohex-1-ene-1-carbonyl)piperidin-3-yl]-N-(3,5-dimethoxyphenyl)propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylcarbonyl)-3-piperidinyl]-N-(3,5-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.436076
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2841449
• LogD (pH = 7.4): 3.2841473
• Log P: 3.2841475
• 摩尔折射率: 115.0221 cm^3
• 极化性: 43.697456 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: 3.91
• LOG S: -5.86
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5