N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide

• ChemBase编号: 823665
• 分子式: C23H35N3O2
• 平均质量: 385.5429
• 单一同位素质量: 385.27292738
• SMILES: N1(C(CNC(=O)CCCN2C(=O)CCC2)c2ccc(cc2)C)CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(c1ccc(cc1)C)CNC(=O)CCCN1CCCC1=O
• InChI: InChI=1S/C23H35N3O2/c1-18-7-9-20(10-8-18)21(25-15-11-19(2)12-16-25)17-24-22(27)5-3-13-26-14-4-6-23(26)28/h7-10,19,21H,3-6,11-17H2,1-2H3,(H,24,27)
• InChIKey: LTPYAGPUMMQMJO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• IUPAC传统名: N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide
• 别名: N-[2-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)butanamide

理论计算性质

JChem

• Acid pKa: 16.03426
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.44212836
• LogD (pH = 7.4): 1.2870799
• Log P: 2.518149
• 摩尔折射率: 113.4462 cm^3
• 极化性: 44.04191 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.49
• LOG S: -4.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8