2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 839938
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(c[nH]c1C)CN1CC(N(Cc2ccc(cc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)C)Cc1c[nH]c(n1)C
• InChI: InChI=1S/C19H28N4O/c1-15-3-5-17(6-4-15)12-23-9-8-22(14-19(23)7-10-24)13-18-11-20-16(2)21-18/h3-6,11,19,24H,7-10,12-14H2,1-2H3,(H,20,21)
• InChIKey: QYRGSRQNVFSQLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-methyl-1H-imidazol-4-yl)methyl]-1-[(4-methylphenyl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{1-(4-methylbenzyl)-4-[(2-methyl-1H-imidazol-4-yl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 13.441153
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.9734758
• LogD (pH = 7.4): 0.62639636
• Log P: 1.5153481
• 摩尔折射率: 98.0058 cm^3
• 极化性: 37.944317 Å^3
• 极化表面积: 55.39 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: 4
• 质子供体: 2
• Log P: 2.37
• LOG S: -1.78
• 极化表面积: 55.39 Å^2
• 可自由旋转的化学键: 6