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

• ChemBase编号: 764676
• 分子式: C19H32N2O3
• 平均质量: 336.46898
• 单一同位素质量: 336.24129289
• SMILES: N1(C(CN(Cc2cc(c(cc2)OCC)CO)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(c(c1)CO)OCC
• InChI: InChI=1S/C19H32N2O3/c1-4-24-19-6-5-16(11-17(19)14-23)12-20-8-9-21(15(2)3)18(13-20)7-10-22/h5-6,11,15,18,22-23H,4,7-10,12-14H2,1-3H3
• InChIKey: PISPRYGYLBECAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-(propan-2-yl)piperazin-2-yl)ethan-1-ol
• IUPAC传统名: 2-(4-{[4-ethoxy-3-(hydroxymethyl)phenyl]methyl}-1-isopropylpiperazin-2-yl)ethanol
• 别名: 2-{4-[4-ethoxy-3-(hydroxymethyl)benzyl]-1-isopropyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 14.649726
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.7033684
• LogD (pH = 7.4): -0.0341756
• Log P: 1.3965569
• 摩尔折射率: 98.6738 cm^3
• 极化性: 38.498333 Å^3
• 极化表面积: 56.17 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: 5
• 质子供体: 2
• Log P: 2.24
• LOG S: -0.41
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 5