N'-(1-cyclopropanecarbonylpiperidin-3-yl)-N-(2,4-dimethylphenyl)propanediamide

• ChemBase编号: 574272
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: N1(C(=O)C2CC2)CC(NC(=O)CC(=O)Nc2c(cc(cc2)C)C)CCC1
• Canonical SMILES: O=C(CC(=O)Nc1ccc(cc1C)C)NC1CCCN(C1)C(=O)C1CC1
• InChI: InChI=1S/C20H27N3O3/c1-13-5-8-17(14(2)10-13)22-19(25)11-18(24)21-16-4-3-9-23(12-16)20(26)15-6-7-15/h5,8,10,15-16H,3-4,6-7,9,11-12H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: RCNRXIRZXGPHTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-(1-cyclopropanecarbonylpiperidin-3-yl)-N-(2,4-dimethylphenyl)propanediamide
• IUPAC传统名: N'-(1-cyclopropanecarbonylpiperidin-3-yl)-N-(2,4-dimethylphenyl)propanediamide
• 别名: N-[1-(cyclopropylcarbonyl)piperidin-3-yl]-N'-(2,4-dimethylphenyl)malonamide

理论计算性质

JChem

• Acid pKa: 13.220455
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.0376601
• LogD (pH = 7.4): 2.03766
• Log P: 2.0376604
• 摩尔折射率: 100.9671 cm^3
• 极化性: 38.12676 Å^3
• 极化表面积: 78.51 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: 3
• 质子供体: 2
• Log P: 1.29
• LOG S: -2.91
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 5