2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 390808
• 分子式: C16H26N2O2
• 平均质量: 278.38984
• 单一同位素质量: 278.19942808
• SMILES: N1(Cc2c(c(c(cc2)OC)C)C)C(CCO)CNCC1
• Canonical SMILES: OCCC1CNCCN1Cc1ccc(c(c1C)C)OC
• InChI: InChI=1S/C16H26N2O2/c1-12-13(2)16(20-3)5-4-14(12)11-18-8-7-17-10-15(18)6-9-19/h4-5,15,17,19H,6-11H2,1-3H3
• InChIKey: SSWVGAQGUIIKGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-(4-methoxy-2,3-dimethylbenzyl)-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921757
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.555081
• LogD (pH = 7.4): -0.101587385
• Log P: 1.6775105
• 摩尔折射率: 82.7296 cm^3
• 极化性: 32.210262 Å^3
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.68
• LOG S: -1.66
• 极化表面积: 44.73 Å^2
• 可自由旋转的化学键: 5