N-methyl-N'-(2-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]propanediamide

• ChemBase编号: 707744
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: C(=O)(CC(=O)Nc1c(C)cccc1)N(CCN1C(=O)CCCC1)C
• Canonical SMILES: O=C(Nc1ccccc1C)CC(=O)N(CCN1CCCCC1=O)C
• InChI: InChI=1S/C18H25N3O3/c1-14-7-3-4-8-15(14)19-16(22)13-18(24)20(2)11-12-21-10-6-5-9-17(21)23/h3-4,7-8H,5-6,9-13H2,1-2H3,(H,19,22)
• InChIKey: JKJDOHDMILVVIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N'-(2-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]propanediamide
• IUPAC传统名: N-methyl-N'-(2-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]propanediamide
• 别名: N-methyl-N'-(2-methylphenyl)-N-[2-(2-oxopiperidin-1-yl)ethyl]malonamide

理论计算性质

JChem

• Acid pKa: 13.145865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1741259
• LogD (pH = 7.4): 1.1741252
• Log P: 1.174126
• 摩尔折射率: 93.7085 cm^3
• 极化性: 35.250618 Å^3
• 极化表面积: 69.72 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: 1.35
• LOG S: -2.77
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6