2-(4-{[2-(cyclopentyloxy)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol

• ChemBase编号: 430080
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(CN(Cc2c(OC3CCCC3)cccc2)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccccc1OC1CCCC1
• InChI: InChI=1S/C21H34N2O2/c1-17(2)23-13-12-22(16-19(23)11-14-24)15-18-7-3-6-10-21(18)25-20-8-4-5-9-20/h3,6-7,10,17,19-20,24H,4-5,8-9,11-16H2,1-2H3
• InChIKey: XFPKLITVRMKDLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[2-(cyclopentyloxy)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[2-(cyclopentyloxy)phenyl]methyl}-1-isopropylpiperazin-2-yl)ethanol
• 别名: 2-{4-[2-(cyclopentyloxy)benzyl]-1-isopropyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921745
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.12213753
• LogD (pH = 7.4): 1.8220499
• Log P: 3.1618006
• 摩尔折射率: 103.5225 cm^3
• 极化性: 40.85403 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.32
• LOG S: -2.14
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6