5-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 553520
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: C(=O)(N1CCN(C(c2ccccc2)c2ccccc2)CC1)CC1NC(=O)CC1
• Canonical SMILES: O=C(N1CCN(CC1)C(c1ccccc1)c1ccccc1)CC1CCC(=O)N1
• InChI: InChI=1S/C23H27N3O2/c27-21-12-11-20(24-21)17-22(28)25-13-15-26(16-14-25)23(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-10,20,23H,11-17H2,(H,24,27)
• InChIKey: JNEUAQLUPXKCFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 5-{2-[4-(diphenylmethyl)piperazin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 5-{2-[4-(diphenylmethyl)-1-piperazinyl]-2-oxoethyl}-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 14.185316
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.5077505
• LogD (pH = 7.4): 1.9862087
• Log P: 2.1913962
• 摩尔折射率: 109.2732 cm^3
• 极化性: 42.662846 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: 0.87
• LOG S: -2.69
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5