4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide

• ChemBase编号: 348321
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: N1(c2cc(NC(=O)N3CCN(CC3)CCN(C)C)ccc2C)C(=O)CCC1
• Canonical SMILES: CN(CCN1CCN(CC1)C(=O)Nc1ccc(c(c1)N1CCCC1=O)C)C
• InChI: InChI=1S/C20H31N5O2/c1-16-6-7-17(15-18(16)25-8-4-5-19(25)26)21-20(27)24-13-11-23(12-14-24)10-9-22(2)3/h6-7,15H,4-5,8-14H2,1-3H3,(H,21,27)
• InChIKey: WIGWMDHWPPPHIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide
• IUPAC传统名: 4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide
• 别名: 4-[2-(dimethylamino)ethyl]-N-[4-methyl-3-(2-oxopyrrolidin-1-yl)phenyl]piperazine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.501505
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2307756
• LogD (pH = 7.4): -0.68654734
• Log P: 1.0327277
• 摩尔折射率: 109.3757 cm^3
• 极化性: 41.15694 Å^3
• 极化表面积: 59.13 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: 4
• 质子供体: 1
• Log P: 0.93
• LOG S: -2.72
• 极化表面积: 59.13 Å^2
• 可自由旋转的化学键: 5