2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase编号: 346597
• 分子式: C21H33N5O
• 平均质量: 371.51962
• 单一同位素质量: 371.2685107
• SMILES: n1c(c[nH]c1CCCC)CN1CC(N(Cc2nc(ccc2)C)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1cccc(n1)C)Cc1c[nH]c(n1)CCCC
• InChI: InChI=1S/C21H33N5O/c1-3-4-8-21-22-13-19(24-21)14-25-10-11-26(20(16-25)9-12-27)15-18-7-5-6-17(2)23-18/h5-7,13,20,27H,3-4,8-12,14-16H2,1-2H3,(H,22,24)
• InChIKey: VJSWFARTAAKVIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[(6-methylpyridin-2-yl)methyl]piperazin-2-yl}ethanol
• 别名: 2-{4-[(2-butyl-1H-imidazol-4-yl)methyl]-1-[(6-methyl-2-pyridinyl)methyl]-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 13.285619
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -0.6344992
• LogD (pH = 7.4): 1.3700336
• Log P: 1.5867695
• 摩尔折射率: 108.7059 cm^3
• 极化性: 42.566097 Å^3
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 2.46
• LOG S: -2.47
• 极化表面积: 68.28 Å^2
• 可自由旋转的化学键: 7