3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide

• ChemBase编号: 786632
• 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)CCC(CC1)CCC(=O)Nc1c(cc(cc1)OC)OC
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)CC1=CCCCC1
• InChI: InChI=1S/C24H34N2O4/c1-29-20-9-10-21(22(17-20)30-2)25-23(27)11-8-18-12-14-26(15-13-18)24(28)16-19-6-4-3-5-7-19/h6,9-10,17-18H,3-5,7-8,11-16H2,1-2H3,(H,25,27)
• InChIKey: HMABHGZGJCHVHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-{1-[2-(cyclohex-1-en-1-yl)acetyl]piperidin-4-yl}-N-(2,4-dimethoxyphenyl)propanamide
• 别名: 3-[1-(1-cyclohexen-1-ylacetyl)-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): 3.1388276
• LogD (pH = 7.4): 3.1388266
• Log P: 3.1388283
• 摩尔折射率: 119.6483 cm^3
• 极化性: 45.537785 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: 2.84
• LOG S: -5.23
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6