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

• ChemBase编号: 425150
• 分子式: C21H34N2O2
• 平均质量: 346.50686
• 单一同位素质量: 346.26202834
• SMILES: N1(C(CN(CC1)Cc1ccc(OC2CCCC2)cc1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(cc1)OC1CCCC1
• InChI: InChI=1S/C21H34N2O2/c1-17(2)23-13-12-22(16-19(23)11-14-24)15-18-7-9-21(10-8-18)25-20-5-3-4-6-20/h7-10,17,19-20,24H,3-6,11-16H2,1-2H3
• InChIKey: DMBISELTKYZNPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-(cyclopentyloxy)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-(cyclopentyloxy)phenyl]methyl}-1-isopropylpiperazin-2-yl)ethanol
• 别名: 2-{4-[4-(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): 0.039519023
• LogD (pH = 7.4): 1.6955429
• Log P: 3.1618006
• 摩尔折射率: 103.5225 cm^3
• 极化性: 40.853783 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: -2.53
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6