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

• ChemBase编号: 766373
• 分子式: C17H28N2O2
• 平均质量: 292.41642
• 单一同位素质量: 292.21507815
• SMILES: N1(Cc2cc(c(cc2C)OC)C)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc(C)c(cc1C)OC
• InChI: InChI=1S/C17H28N2O2/c1-13-10-17(21-4)14(2)9-15(13)11-19-7-6-18(3)16(12-19)5-8-20/h9-10,16,20H,5-8,11-12H2,1-4H3
• InChIKey: DJLXKNRCDIQDCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8599404
• LogD (pH = 7.4): 0.8821487
• Log P: 2.0605586
• 摩尔折射率: 88.0243 cm^3
• 极化性: 34.053974 Å^3
• 极化表面积: 35.94 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: 1
• Log P: 2.86
• LOG S: -1.07
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 4