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

• ChemBase编号: 439072
• 分子式: C20H34N2O3
• 平均质量: 350.49556
• 单一同位素质量: 350.25694296
• SMILES: N1(C(CN(Cc2cc(c(OC(C)C)cc2)CO)CC1)CCO)C(C)C
• Canonical SMILES: OCCC1CN(CCN1C(C)C)Cc1ccc(c(c1)CO)OC(C)C
• InChI: InChI=1S/C20H34N2O3/c1-15(2)22-9-8-21(13-19(22)7-10-23)12-17-5-6-20(25-16(3)4)18(11-17)14-24/h5-6,11,15-16,19,23-24H,7-10,12-14H2,1-4H3
• InChIKey: OLXQNILYDQLKKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.647917
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.2863858
• LogD (pH = 7.4): 0.38303936
• Log P: 1.8131319
• 摩尔折射率: 103.0926 cm^3
• 极化性: 40.34113 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: 2.55
• LOG S: -0.61
• 极化表面积: 56.17 Å^2
• 可自由旋转的化学键: 6