N-[1-(3,4-dimethylphenyl)propyl]-3-(2-oxopiperidin-1-yl)propanamide

• ChemBase编号: 502934
• 分子式: C19H28N2O2
• 平均质量: 316.43782
• 单一同位素质量: 316.21507815
• SMILES: N1(C(=O)CCCC1)CCC(=O)NC(c1cc(c(cc1)C)C)CC
• Canonical SMILES: CCC(c1ccc(c(c1)C)C)NC(=O)CCN1CCCCC1=O
• InChI: InChI=1S/C19H28N2O2/c1-4-17(16-9-8-14(2)15(3)13-16)20-18(22)10-12-21-11-6-5-7-19(21)23/h8-9,13,17H,4-7,10-12H2,1-3H3,(H,20,22)
• InChIKey: XXKNRQZZELXPKF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(3,4-dimethylphenyl)propyl]-3-(2-oxopiperidin-1-yl)propanamide
• IUPAC传统名: N-[1-(3,4-dimethylphenyl)propyl]-3-(2-oxopiperidin-1-yl)propanamide
• 别名: N-[1-(3,4-dimethylphenyl)propyl]-3-(2-oxopiperidin-1-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.814402
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.910778
• LogD (pH = 7.4): 2.9107783
• Log P: 2.9107783
• 摩尔折射率: 92.8963 cm^3
• 极化性: 35.7975 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 2.8
• LOG S: -3.9
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6