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

• ChemBase编号: 377377
• 分子式: C23H32N2O3
• 平均质量: 384.51178
• 单一同位素质量: 384.24129289
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C23H32N2O3/c26-14-10-22-19-24(18-21-7-4-8-23(17-21)28-16-15-27)12-13-25(22)11-9-20-5-2-1-3-6-20/h1-8,17,22,26-27H,9-16,18-19H2
• InChIKey: JUUOPUZTLFSGPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(3-{[3-(2-hydroxyethyl)-4-(2-phenylethyl)piperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-[4-[3-(2-hydroxyethoxy)benzyl]-1-(2-phenylethyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.040909
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6156973
• LogD (pH = 7.4): 1.1107103
• Log P: 2.356748
• 摩尔折射率: 113.6018 cm^3
• 极化性: 44.348648 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 3.14
• LOG S: -1.77
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 10