1-tert-butyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]pyrrolidin-2-one

• ChemBase编号: 520324
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CC(C(=O)N2CCN(CC2)CCc2ccccc2)C1)C(C)(C)C
• Canonical SMILES: O=C(C1CC(=O)N(C1)C(C)(C)C)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H31N3O2/c1-21(2,3)24-16-18(15-19(24)25)20(26)23-13-11-22(12-14-23)10-9-17-7-5-4-6-8-17/h4-8,18H,9-16H2,1-3H3
• InChIKey: NSXJVFUBYSIVAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-tert-butyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
• IUPAC传统名: 1-tert-butyl-4-[4-(2-phenylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
• 别名: 1-tert-butyl-4-{[4-(2-phenylethyl)-1-piperazinyl]carbonyl}-2-pyrrolidinone

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.1989947
• LogD (pH = 7.4): 1.3334616
• Log P: 1.5773418
• 摩尔折射率: 104.0794 cm^3
• 极化性: 40.36038 Å^3
• 极化表面积: 43.86 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: 2.02
• LOG S: -3.53
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5