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

• ChemBase编号: 718197
• 分子式: C23H30N2O2
• 平均质量: 366.4965
• 单一同位素质量: 366.23072821
• SMILES: N1(C(CN(Cc2cc(C(=O)C)ccc2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cccc(c1)C(=O)C
• InChI: InChI=1S/C23H30N2O2/c1-19(27)22-9-5-8-21(16-22)17-24-13-14-25(23(18-24)11-15-26)12-10-20-6-3-2-4-7-20/h2-9,16,23,26H,10-15,17-18H2,1H3
• InChIKey: OWOFGSJMVUWCAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(3-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl}phenyl)ethanone
• 别名: 1-(3-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)-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): 0.42264566
• LogD (pH = 7.4): 2.1670508
• Log P: 2.762169
• 摩尔折射率: 111.2491 cm^3
• 极化性: 43.12242 Å^3
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.53
• LOG S: -1.69
• 极化表面积: 43.78 Å^2
• 可自由旋转的化学键: 8