3-[1-(2-methoxyacetyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide

• ChemBase编号: 582502
• 分子式: C18H26N2O3
• 平均质量: 318.41064
• 单一同位素质量: 318.1943427
• SMILES: N1(C(=O)COC)CCC(CC1)CCC(=O)Nc1cc(ccc1)C
• Canonical SMILES: COCC(=O)N1CCC(CC1)CCC(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C18H26N2O3/c1-14-4-3-5-16(12-14)19-17(21)7-6-15-8-10-20(11-9-15)18(22)13-23-2/h3-5,12,15H,6-11,13H2,1-2H3,(H,19,21)
• InChIKey: SVYKPUKUWDMKRA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyacetyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• IUPAC传统名: 3-[1-(2-methoxyacetyl)piperidin-4-yl]-N-(3-methylphenyl)propanamide
• 别名: 3-[1-(methoxyacetyl)-4-piperidinyl]-N-(3-methylphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.218744
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.8969463
• LogD (pH = 7.4): 1.8969463
• Log P: 1.8969463
• 摩尔折射率: 91.5892 cm^3
• 极化性: 34.722008 Å^3
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.37
• 极化表面积: 58.64 Å^2
• 可自由旋转的化学键: 5