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

• ChemBase编号: 483526
• 分子式: C17H28N2O
• 平均质量: 276.41702
• 单一同位素质量: 276.22016353
• SMILES: N1(Cc2cc(c(cc2C)C)C)CC(N(CC1)C)CCO
• Canonical SMILES: OCCC1CN(CCN1C)Cc1cc(C)c(cc1C)C
• InChI: InChI=1S/C17H28N2O/c1-13-9-15(3)16(10-14(13)2)11-19-7-6-18(4)17(12-19)5-8-20/h9-10,17,20H,5-8,11-12H2,1-4H3
• InChIKey: UOZXJXBOIVSSMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-methyl-4-[(2,4,5-trimethylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{1-methyl-4-[(2,4,5-trimethylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-[1-methyl-4-(2,4,5-trimethylbenzyl)-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): -0.32891738
• LogD (pH = 7.4): 1.3633631
• Log P: 2.731651
• 摩尔折射率: 86.6023 cm^3
• 极化性: 33.320618 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: 3.48
• LOG S: -1.37
• 极化表面积: 26.71 Å^2
• 可自由旋转的化学键: 4