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

• ChemBase编号: 326834
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)C1CCCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C21H32N2O2/c1-17(25)19-7-5-6-18(14-19)15-22-11-12-23(21(16-22)10-13-24)20-8-3-2-4-9-20/h5-7,14,20-21,24H,2-4,8-13,15-16H2,1H3
• InChIKey: XXORDKCJFKHMQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.684582
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.46475804
• LogD (pH = 7.4): 1.2458324
• Log P: 2.548305
• 摩尔折射率: 102.8957 cm^3
• 极化性: 40.22529 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.37
• LOG S: -1.34
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 6