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

• ChemBase编号: 698491
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: N1(C(CN(Cc2c(OCCO)cccc2)CC1)C)C(C)C
• Canonical SMILES: OCCOc1ccccc1CN1CCN(C(C1)C)C(C)C
• InChI: InChI=1S/C17H28N2O2/c1-14(2)19-9-8-18(12-15(19)3)13-16-6-4-5-7-17(16)21-11-10-20/h4-7,14-15,20H,8-13H2,1-3H3
• InChIKey: CQPLKXRYQXGYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[3-methyl-4-(propan-2-yl)piperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-{2-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]phenoxy}ethanol
• 别名: 2-{2-[(4-isopropyl-3-methylpiperazin-1-yl)methyl]phenoxy}ethanol

理论计算性质

JChem

• Acid pKa: 15.102153
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0473151
• LogD (pH = 7.4): 0.58864623
• Log P: 2.103947
• 摩尔折射率: 86.9925 cm^3
• 极化性: 34.21001 Å^3
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.85
• LOG S: -2.76
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 6