1-(4-methoxyphenyl)-2,2-dimethyl-4-[2-(pyrrolidin-1-yl)benzoyl]piperazine

• ChemBase编号: 733808
• 分子式: C24H31N3O2
• 平均质量: 393.52184
• 单一同位素质量: 393.24162725
• SMILES: C(=O)(c1c(N2CCCC2)cccc1)N1CC(N(CC1)c1ccc(cc1)OC)(C)C
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1(C)C)C(=O)c1ccccc1N1CCCC1
• InChI: InChI=1S/C24H31N3O2/c1-24(2)18-26(16-17-27(24)19-10-12-20(29-3)13-11-19)23(28)21-8-4-5-9-22(21)25-14-6-7-15-25/h4-5,8-13H,6-7,14-18H2,1-3H3
• InChIKey: CVWWDZPYGRRFKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[2-(pyrrolidin-1-yl)benzoyl]piperazine
• IUPAC传统名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[2-(pyrrolidin-1-yl)benzoyl]piperazine
• 别名: 1-(4-methoxyphenyl)-2,2-dimethyl-4-[2-(1-pyrrolidinyl)benzoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.04857
• LogD (pH = 7.4): 4.062618
• Log P: 4.0628
• 摩尔折射率: 118.9682 cm^3
• 极化性: 44.510624 Å^3
• 极化表面积: 36.02 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: 2.48
• LOG S: -4.19
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4