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

• ChemBase编号: 855375
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: n1cn(cc1)CC1CCN(Cc2ccc(CCC(O)(C)C)cc2)CC1
• Canonical SMILES: CC(CCc1ccc(cc1)CN1CCC(CC1)Cn1cncc1)(O)C
• InChI: InChI=1S/C21H31N3O/c1-21(2,25)10-7-18-3-5-19(6-4-18)15-23-12-8-20(9-13-23)16-24-14-11-22-17-24/h3-6,11,14,17,20,25H,7-10,12-13,15-16H2,1-2H3
• InChIKey: UNXOCEMGJRGSOJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.7535961
• LogD (pH = 7.4): 1.1373191
• Log P: 2.9533637
• 摩尔折射率: 104.0201 cm^3
• 极化性: 40.10776 Å^3
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.45
• LOG S: -2.77
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 7