2-(1-cyclopentyl-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl)ethan-1-ol

• ChemBase编号: 573364
• 分子式: C21H32N2O2
• 平均质量: 344.49098
• 单一同位素质量: 344.24637827
• SMILES: N1(C(CN(Cc2c(OCC=C)cccc2)CC1)CCO)C1CCCC1
• Canonical SMILES: OCCC1CN(CCN1C1CCCC1)Cc1ccccc1OCC=C
• InChI: InChI=1S/C21H32N2O2/c1-2-15-25-21-10-6-3-7-18(21)16-22-12-13-23(19-8-4-5-9-19)20(17-22)11-14-24/h2-3,6-7,10,19-20,24H,1,4-5,8-9,11-17H2
• InChIKey: IZPCHOJBEQYCOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-cyclopentyl-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(1-cyclopentyl-4-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperazin-2-yl)ethanol
• 别名: 2-{4-[2-(allyloxy)benzyl]-1-cyclopentyl-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): -0.14725474
• LogD (pH = 7.4): 1.3745012
• Log P: 3.1196673
• 摩尔折射率: 103.5178 cm^3
• 极化性: 40.61653 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 4.07
• LOG S: -1.94
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 8