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

• ChemBase编号: 628330
• 分子式: C18H28N2O2
• 平均质量: 304.42712
• 单一同位素质量: 304.21507815
• SMILES: N1(C(CN(Cc2c(O)cccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccccc1O
• InChI: InChI=1S/C18H28N2O2/c21-12-9-17-14-19(13-15-5-1-4-8-18(15)22)10-11-20(17)16-6-2-3-7-16/h1,4-5,8,16-17,21-22H,2-3,6-7,9-14H2
• InChIKey: GZBOLFXVYZYZTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol
• IUPAC传统名: 2-{[4-cyclopentyl-3-(2-hydroxyethyl)piperazin-1-yl]methyl}phenol
• 别名: 2-{[4-cyclopentyl-3-(2-hydroxyethyl)-1-piperazinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 8.440895
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0407654
• LogD (pH = 7.4): 0.43766356
• Log P: 1.320111
• 摩尔折射率: 89.8728 cm^3
• 极化性: 35.24813 Å^3
• 极化表面积: 46.94 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: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -1.09
• 极化表面积: 46.94 Å^2
• 可自由旋转的化学键: 5