2-[1-(2-methylpropyl)-4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase编号: 728804
• 分子式: C20H34N2O4
• 平均质量: 366.49496
• 单一同位素质量: 366.25185758
• SMILES: c1(c(cc(cc1OC)OC)OC)CN1CC(N(CC(C)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1c(OC)cc(cc1OC)OC
• InChI: InChI=1S/C20H34N2O4/c1-15(2)12-22-8-7-21(13-16(22)6-9-23)14-18-19(25-4)10-17(24-3)11-20(18)26-5/h10-11,15-16,23H,6-9,12-14H2,1-5H3
• InChIKey: LCDIIPIHJLKMSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(2-methylpropyl)-4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-2-yl]ethan-1-ol
• IUPAC传统名: 2-[1-(2-methylpropyl)-4-[(2,4,6-trimethoxyphenyl)methyl]piperazin-2-yl]ethanol
• 别名: 2-[1-isobutyl-4-(2,4,6-trimethoxybenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921761
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1861233
• LogD (pH = 7.4): 0.4503446
• Log P: 1.9626763
• 摩尔折射率: 104.6125 cm^3
• 极化性: 41.07832 Å^3
• 极化表面积: 54.4 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: 6
• 质子供体: 1
• Log P: 3.45
• LOG S: -0.83
• 极化表面积: 54.4 Å^2
• 可自由旋转的化学键: 5