2-{4-[(2,5-dimethylphenyl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 500721
• 分子式: C16H26N2O
• 平均质量: 262.39044
• 单一同位素质量: 262.20451346
• SMILES: N1(Cc2c(ccc(c2)C)C)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc(C)ccc1C
• InChI: InChI=1S/C16H26N2O/c1-13-4-5-14(2)15(10-13)11-18-8-7-17(3)16(12-18)6-9-19/h4-5,10,16,19H,6-9,11-12H2,1-3H3
• InChIKey: KCQXCZWYBYENKU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,5-dimethylphenyl)methyl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2,5-dimethylphenyl)methyl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-[4-(2,5-dimethylbenzyl)-1-methyl-2-piperazinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8545146
• LogD (pH = 7.4): 0.8315928
• Log P: 2.2182298
• 摩尔折射率: 81.5611 cm^3
• 极化性: 31.554623 Å^3
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -0.97
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4