1-[2-(dimethylamino)ethyl]-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 673501
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C1(C(=O)N2CCN(c3c(C)cccc3)CC2)CN(C(=O)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CC1=O)C(=O)N1CCN(CC1)c1ccccc1C)C
• InChI: InChI=1S/C20H30N4O2/c1-16-6-4-5-7-18(16)22-10-12-23(13-11-22)20(26)17-14-19(25)24(15-17)9-8-21(2)3/h4-7,17H,8-15H2,1-3H3
• InChIKey: MBMDTRMEXLGFRC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-4-[4-(2-methylphenyl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-[2-(dimethylamino)ethyl]-4-{[4-(2-methylphenyl)piperazin-1-yl]carbonyl}pyrrolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.9269745
• LogD (pH = 7.4): -0.16600028
• Log P: 0.93343395
• 摩尔折射率: 104.465 cm^3
• 极化性: 39.66006 Å^3
• 极化表面积: 47.1 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: 0
• Log P: 2.4
• LOG S: -3.87
• 极化表面积: 47.1 Å^2
• 可自由旋转的化学键: 5