2-ethyl-1-(propan-2-yl)-4-[2-(pyrrolidin-1-yl)benzoyl]piperazine

• ChemBase编号: 759238
• 分子式: C20H31N3O
• 平均质量: 329.47964
• 单一同位素质量: 329.24671263
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(N(CC1)C(C)C)CC
• Canonical SMILES: CCC1CN(CCN1C(C)C)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C20H31N3O/c1-4-17-15-22(13-14-23(17)16(2)3)20(24)18-9-5-6-10-19(18)21-11-7-8-12-21/h5-6,9-10,16-17H,4,7-8,11-15H2,1-3H3
• InChIKey: DRMULJCRHOFELA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-(propan-2-yl)-4-[2-(pyrrolidin-1-yl)benzoyl]piperazine
• IUPAC传统名: 2-ethyl-1-isopropyl-4-[2-(pyrrolidin-1-yl)benzoyl]piperazine
• 别名: 2-ethyl-1-isopropyl-4-[2-(1-pyrrolidinyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8946599
• LogD (pH = 7.4): 2.6570325
• Log P: 3.3446796
• 摩尔折射率: 101.0597 cm^3
• 极化性: 38.316147 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.26
• LOG S: -3.53
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4