N-(2,4-dimethylphenyl)-3-[3-(2-oxopyrrolidin-1-yl)piperidin-1-yl]propanamide

• ChemBase编号: 636459
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: N1(C(=O)CCC1)C1CN(CCC(=O)Nc2c(cc(cc2)C)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)C)CCN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C20H29N3O2/c1-15-7-8-18(16(2)13-15)21-19(24)9-12-22-10-3-5-17(14-22)23-11-4-6-20(23)25/h7-8,13,17H,3-6,9-12,14H2,1-2H3,(H,21,24)
• InChIKey: LRMDDYGFVOQLHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.673009
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.62509847
• LogD (pH = 7.4): 1.1131603
• Log P: 2.3044167
• 摩尔折射率: 101.5286 cm^3
• 极化性: 38.42937 Å^3
• 极化表面积: 52.65 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: 1
• Log P: 2.34
• LOG S: -3.7
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5