3-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(3-methylphenyl)propanamide

• ChemBase编号: 580742
• 分子式: C22H32N2O2
• 平均质量: 356.50168
• 单一同位素质量: 356.24637827
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)Nc1cc(ccc1)C)C1CCCCC1
• Canonical SMILES: O=C(Nc1cccc(c1)C)CCC1CCN(CC1)C(=O)C1CCCCC1
• InChI: InChI=1S/C22H32N2O2/c1-17-6-5-9-20(16-17)23-21(25)11-10-18-12-14-24(15-13-18)22(26)19-7-3-2-4-8-19/h5-6,9,16,18-19H,2-4,7-8,10-15H2,1H3,(H,23,25)
• InChIKey: KKNBWXRNYMJOLO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-(1-cyclohexanecarbonylpiperidin-4-yl)-N-(3-methylphenyl)propanamide
• 别名: 3-[1-(cyclohexylcarbonyl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218746
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.184569
• LogD (pH = 7.4): 4.18457
• Log P: 4.1845703
• 摩尔折射率: 106.338 cm^3
• 极化性: 40.664833 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.5
• LOG S: -5.61
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 5