3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-(3,5-dimethoxyphenyl)propanamide

• ChemBase编号: 593860
• 分子式: C24H34N2O4
• 平均质量: 414.53776
• 单一同位素质量: 414.25185758
• SMILES: N1(C(=O)CC2=CCCCC2)CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)CC2=CCCCC2)cc(c1)OC
• InChI: InChI=1S/C24H34N2O4/c1-29-21-14-20(15-22(16-21)30-2)25-23(27)11-10-19-9-6-12-26(17-19)24(28)13-18-7-4-3-5-8-18/h7,14-16,19H,3-6,8-13,17H2,1-2H3,(H,25,27)
• InChIKey: OUSVNPABKACART-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-(3,5-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-3-yl}-N-(3,5-dimethoxyphenyl)propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylacetyl)-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): 3.216781
• LogD (pH = 7.4): 3.2167816
• Log P: 3.2167819
• 摩尔折射率: 119.5713 cm^3
• 极化性: 45.537216 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: 3.43
• LOG S: -5.67
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6