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

• ChemBase编号: 822349
• 分子式: C18H22F3N3O2
• 平均质量: 369.3813896
• 单一同位素质量: 369.16641162
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C18H22F3N3O2/c1-23-11-8-22-17(23)16(25)14-6-9-24(10-7-14)12-13-2-4-15(5-3-13)26-18(19,20)21/h2-5,8,11,14,16,25H,6-7,9-10,12H2,1H3
• InChIKey: JELRFAMUMVWTAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)methanol
• IUPAC传统名: (1-methylimidazol-2-yl)(1-{[4-(trifluoromethoxy)phenyl]methyl}piperidin-4-yl)methanol
• 别名: (1-methyl-1H-imidazol-2-yl){1-[4-(trifluoromethoxy)benzyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 13.328711
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.33229905
• LogD (pH = 7.4): 2.3563566
• Log P: 3.2392163
• 摩尔折射率: 87.7497 cm^3
• 极化性: 34.579124 Å^3
• 极化表面积: 50.52 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: 1
• Log P: 2.48
• LOG S: -3.0
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6