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

• ChemBase编号: 403797
• 分子式: C16H26N2O3
• 平均质量: 294.38924
• 单一同位素质量: 294.1943427
• SMILES: N1(Cc2c(c(OC)ccc2)OC)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C16H26N2O3/c1-17-8-9-18(12-14(17)7-10-19)11-13-5-4-6-15(20-2)16(13)21-3/h4-6,14,19H,7-12H2,1-3H3
• InChIKey: PMHABCCNTFPQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,3-dimethoxyphenyl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,3-dimethoxyphenyl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-[4-(2,3-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): -1.7464473
• LogD (pH = 7.4): 0.027851518
• Log P: 0.87604445
• 摩尔折射率: 84.4051 cm^3
• 极化性: 33.036274 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: 0.21
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 4