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

• ChemBase编号: 634377
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C20H32N2O3/c23-11-8-19-16-21(9-10-22(19)18-5-1-2-6-18)15-17-4-3-7-20(14-17)25-13-12-24/h3-4,7,14,18-19,23-24H,1-2,5-6,8-13,15-16H2
• InChIKey: UANOFKUANUNFSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.040908
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6030176
• LogD (pH = 7.4): -0.13057324
• Log P: 1.6983155
• 摩尔折射率: 100.6474 cm^3
• 极化性: 39.61696 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 2.42
• LOG S: -0.75
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8