4-(1H-imidazol-1-ylmethyl)-1-{[4-(2-methylphenyl)phenyl]methyl}piperidin-4-ol

• ChemBase编号: 585856
• 分子式: C23H27N3O
• 平均质量: 361.47998
• 单一同位素质量: 361.2154125
• SMILES: n1cn(cc1)CC1(CCN(Cc2ccc(c3c(C)cccc3)cc2)CC1)O
• Canonical SMILES: Cc1ccccc1c1ccc(cc1)CN1CCC(CC1)(O)Cn1cncc1
• InChI: InChI=1S/C23H27N3O/c1-19-4-2-3-5-22(19)21-8-6-20(7-9-21)16-25-13-10-23(27,11-14-25)17-26-15-12-24-18-26/h2-9,12,15,18,27H,10-11,13-14,16-17H2,1H3
• InChIKey: WESHMJIEHLQMDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1H-imidazol-1-ylmethyl)-1-{[4-(2-methylphenyl)phenyl]methyl}piperidin-4-ol
• IUPAC传统名: 4-(imidazol-1-ylmethyl)-1-{[4-(2-methylphenyl)phenyl]methyl}piperidin-4-ol
• 别名: 4-(1H-imidazol-1-ylmethyl)-1-[(2'-methylbiphenyl-4-yl)methyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.253279
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.25083363
• LogD (pH = 7.4): 1.7808008
• Log P: 3.2240446
• 摩尔折射率: 110.3325 cm^3
• 极化性: 43.743736 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: 2.99
• LOG S: -3.38
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5