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

• ChemBase编号: 731904
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C(CN(Cc2cc(OCCO)ccc2)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1cccc(c1)OCCO
• InChI: InChI=1S/C19H32N2O3/c1-16(2)13-21-8-7-20(15-18(21)6-9-22)14-17-4-3-5-19(12-17)24-11-10-23/h3-5,12,16,18,22-23H,6-11,13-15H2,1-2H3
• InChIKey: CPHGNEUDHVTXCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.04091
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.6668444
• LogD (pH = 7.4): -0.12938789
• Log P: 1.5879169
• 摩尔折射率: 97.9784 cm^3
• 极化性: 38.50463 Å^3
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.59
• LOG S: -0.35
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 8