(1-{2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol

• ChemBase编号: 662167
• 分子式: C21H27N5O
• 平均质量: 365.47198
• 单一同位素质量: 365.22156051
• SMILES: c1(c2c(ncn2CCN2C(CO)CCCC2)c2ccccc2)nc([nH]c1)C
• Canonical SMILES: OCC1CCCCN1CCn1cnc(c1c1c[nH]c(n1)C)c1ccccc1
• InChI: InChI=1S/C21H27N5O/c1-16-22-13-19(24-16)21-20(17-7-3-2-4-8-17)23-15-26(21)12-11-25-10-6-5-9-18(25)14-27/h2-4,7-8,13,15,18,27H,5-6,9-12,14H2,1H3,(H,22,24)
• InChIKey: IIGIVEWEIKAUNS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenyl-1H-imidazol-1-yl]ethyl}piperidin-2-yl)methanol
• IUPAC传统名: (1-{2-[5-(2-methyl-1H-imidazol-4-yl)-4-phenylimidazol-1-yl]ethyl}piperidin-2-yl)methanol
• 别名: {1-[2-(2-methyl-5'-phenyl-1H,3'H-4,4'-biimidazol-3'-yl)ethyl]piperidin-2-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.640428
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.608298
• LogD (pH = 7.4): 0.41353258
• Log P: 2.3078747
• 摩尔折射率: 106.8345 cm^3
• 极化性: 43.749073 Å^3
• 极化表面积: 69.97 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: 2.62
• LOG S: -3.1
• 极化表面积: 69.97 Å^2
• 可自由旋转的化学键: 6