4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-1-(2-phenylethyl)piperazin-2-one

• ChemBase编号: 719598
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: C1(=O)N(CCc2ccccc2)CCN(C1)CC(CN1CCCC1)(C)C
• Canonical SMILES: O=C1CN(CCN1CCc1ccccc1)CC(CN1CCCC1)(C)C
• InChI: InChI=1S/C21H33N3O/c1-21(2,17-22-11-6-7-12-22)18-23-14-15-24(20(25)16-23)13-10-19-8-4-3-5-9-19/h3-5,8-9H,6-7,10-18H2,1-2H3
• InChIKey: KTIVDOHOJMLHKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-1-(2-phenylethyl)piperazin-2-one
• IUPAC传统名: 4-[2,2-dimethyl-3-(pyrrolidin-1-yl)propyl]-1-(2-phenylethyl)piperazin-2-one
• 别名: 4-(2,2-dimethyl-3-pyrrolidin-1-ylpropyl)-1-(2-phenylethyl)piperazin-2-one

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.1129955
• LogD (pH = 7.4): 0.021901773
• Log P: 2.6062486
• 摩尔折射率: 104.2717 cm^3
• 极化性: 40.777603 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.21
• LOG S: -4.45
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 7