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

• ChemBase编号: 586508
• 分子式: C20H32N2O3
• 平均质量: 348.47968
• 单一同位素质量: 348.24129289
• SMILES: N1(C(CN(CC1)Cc1ccc(cc1)OCCO)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccc(cc1)OCCO
• InChI: InChI=1S/C20H32N2O3/c23-12-9-19-16-21(10-11-22(19)18-3-1-2-4-18)15-17-5-7-20(8-6-17)25-14-13-24/h5-8,18-19,23-24H,1-4,9-16H2
• InChIKey: BMJFHYQCSPIFQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-{1-cyclopentyl-4-[4-(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): -1.6138581
• LogD (pH = 7.4): -0.15938576
• Log P: 1.6983155
• 摩尔折射率: 100.6474 cm^3
• 极化性: 39.616924 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: -1.22
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8