1-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-2,2-diphenylethan-1-one

• ChemBase编号: 469990
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(C(=O)C(c2ccccc2)c2ccccc2)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)C(=O)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-22-13-14-23(16-19(22)12-15-24)21(25)20(17-8-4-2-5-9-17)18-10-6-3-7-11-18/h2-11,19-20,24H,12-16H2,1H3
• InChIKey: OJNHEXLEOSBORC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-2,2-diphenylethan-1-one
• IUPAC传统名: 1-[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]-2,2-diphenylethanone
• 别名: 2-[4-(diphenylacetyl)-1-methyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921756
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.57956755
• LogD (pH = 7.4): 2.021529
• Log P: 2.2049382
• 摩尔折射率: 100.5287 cm^3
• 极化性: 39.130653 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.48
• LOG S: -3.79
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 5