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

• ChemBase编号: 532422
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)OC)CC1)CCO)C
• Canonical SMILES: OCCC1CN(CCN1C)Cc1ccc(c(c1)OC)OC
• InChI: InChI=1S/C16H26N2O3/c1-17-7-8-18(12-14(17)6-9-19)11-13-4-5-15(20-2)16(10-13)21-3/h4-5,10,14,19H,6-9,11-12H2,1-3H3
• InChIKey: QAPWEELCULRWEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(3,4-dimethoxyphenyl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-[4-(3,4-dimethoxybenzyl)-1-methyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8437717
• LogD (pH = 7.4): -0.071779445
• Log P: 0.87604445
• 摩尔折射率: 84.4051 cm^3
• 极化性: 33.036034 Å^3
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: 0.6
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4