4-{[5-(2,2-dimethylpropyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1-methylpiperidin-4-ol

• ChemBase编号: 559745
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: c1(n(cnc1c1ccccc1)CC1(CCN(CC1)C)O)CC(C)(C)C
• Canonical SMILES: CN1CCC(CC1)(O)Cn1cnc(c1CC(C)(C)C)c1ccccc1
• InChI: InChI=1S/C21H31N3O/c1-20(2,3)14-18-19(17-8-6-5-7-9-17)22-16-24(18)15-21(25)10-12-23(4)13-11-21/h5-9,16,25H,10-15H2,1-4H3
• InChIKey: KBJKQVYICWKRDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2,2-dimethylpropyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1-methylpiperidin-4-ol
• IUPAC传统名: 4-{[5-(2,2-dimethylpropyl)-4-phenylimidazol-1-yl]methyl}-1-methylpiperidin-4-ol
• 别名: 4-{[5-(2,2-dimethylpropyl)-4-phenyl-1H-imidazol-1-yl]methyl}-1-methylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.25347
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.3125108
• LogD (pH = 7.4): 1.8393556
• Log P: 3.125719
• 摩尔折射率: 103.6051 cm^3
• 极化性: 41.503376 Å^3
• 极化表面积: 41.29 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: 3
• 质子供体: 1
• Log P: 3.13
• LOG S: -3.35
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5