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

• ChemBase编号: 405279
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: N1(C(CN(Cc2ccc(cc2)OCCO)CC1)CCO)C
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCN(C(C1)CCO)C
• InChI: InChI=1S/C16H26N2O3/c1-17-7-8-18(13-15(17)6-9-19)12-14-2-4-16(5-3-14)21-11-10-20/h2-5,15,19-20H,6-13H2,1H3
• InChIKey: FKOCXAUNRNVHSQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(2-hydroxyethyl)-4-methylpiperazin-1-yl]methyl}phenoxy)ethanol
• 别名: 2-{4-[4-(2-hydroxyethoxy)benzyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.040912
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.4678159
• LogD (pH = 7.4): -0.70464844
• Log P: 0.34361368
• 摩尔折射率: 84.2342 cm^3
• 极化性: 32.97813 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 1.13
• LOG S: 0.4
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 7