3-(1-cyclohexylpiperidin-3-yl)-N-(3,5-dimethoxyphenyl)propanamide

• ChemBase编号: 483923
• 分子式: C22H34N2O3
• 平均质量: 374.51696
• 单一同位素质量: 374.25694296
• SMILES: N1(CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1)C1CCCCC1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C2CCCCC2)cc(c1)OC
• InChI: InChI=1S/C22H34N2O3/c1-26-20-13-18(14-21(15-20)27-2)23-22(25)11-10-17-7-6-12-24(16-17)19-8-4-3-5-9-19/h13-15,17,19H,3-12,16H2,1-2H3,(H,23,25)
• InChIKey: VFCNSRCKYBZWGB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexylpiperidin-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
• IUPAC传统名: 3-(1-cyclohexylpiperidin-3-yl)-N-(3,5-dimethoxyphenyl)propanamide
• 别名: 3-(1-cyclohexyl-3-piperidinyl)-N-(3,5-dimethoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 13.436387
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.41295683
• LogD (pH = 7.4): 1.0960562
• Log P: 3.892634
• 摩尔折射率: 109.687 cm^3
• 极化性: 42.410477 Å^3
• 极化表面积: 50.8 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: 4.24
• LOG S: -4.71
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 5