N-(3,5-dimethylphenyl)-3-[2-(3-methoxypropyl)piperidin-1-yl]-3-oxopropanamide

• ChemBase编号: 835992
• 分子式: C20H30N2O3
• 平均质量: 346.4638
• 单一同位素质量: 346.22564283
• SMILES: C(=O)(N1C(CCCOC)CCCC1)CC(=O)Nc1cc(cc(c1)C)C
• Canonical SMILES: COCCCC1CCCCN1C(=O)CC(=O)Nc1cc(C)cc(c1)C
• InChI: InChI=1S/C20H30N2O3/c1-15-11-16(2)13-17(12-15)21-19(23)14-20(24)22-9-5-4-7-18(22)8-6-10-25-3/h11-13,18H,4-10,14H2,1-3H3,(H,21,23)
• InChIKey: NSSOUMVDUQGGHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,5-dimethylphenyl)-3-[2-(3-methoxypropyl)piperidin-1-yl]-3-oxopropanamide
• IUPAC传统名: N-(3,5-dimethylphenyl)-3-[2-(3-methoxypropyl)piperidin-1-yl]-3-oxopropanamide
• 别名: N-(3,5-dimethylphenyl)-3-[2-(3-methoxypropyl)piperidin-1-yl]-3-oxopropanamide

理论计算性质

JChem

• Acid pKa: 13.110127
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.210917
• LogD (pH = 7.4): 3.2109163
• Log P: 3.210917
• 摩尔折射率: 101.3288 cm^3
• 极化性: 38.324974 Å^3
• 极化表面积: 58.64 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: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -4.05
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 7