1-(3-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)ethan-1-one

• ChemBase编号: 452988
• 分子式: C20H32N2O2
• 平均质量: 332.48028
• 单一同位素质量: 332.24637827
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)CC(C)(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)(C)C)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C20H32N2O2/c1-16(24)18-7-5-6-17(12-18)13-21-9-10-22(15-20(2,3)4)19(14-21)8-11-23/h5-7,12,19,23H,8-11,13-15H2,1-4H3
• InChIKey: XQJIEPDZCCXCRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[4-(2,2-dimethylpropyl)-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenyl)ethanone

理论计算性质

JChem

• Acid pKa: 15.684591
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.28847262
• LogD (pH = 7.4): 1.485592
• Log P: 2.3713386
• 摩尔折射率: 100.0238 cm^3
• 极化性: 39.115044 Å^3
• 极化表面积: 43.78 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: 4
• 质子供体: 1
• Log P: 3.29
• LOG S: -1.1
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 7