{1-[3-(1H-imidazol-2-yl)benzoyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol

• ChemBase编号: 333155
• 分子式: C24H24F3N3O2
• 平均质量: 443.4614696
• 单一同位素质量: 443.18206168
• SMILES: C(=O)(N1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO)c1cc(c2ncc[nH]2)ccc1
• Canonical SMILES: OCC1(CCN(CC1)C(=O)c1cccc(c1)c1ncc[nH]1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H24F3N3O2/c25-24(26,27)20-6-1-3-17(13-20)15-23(16-31)7-11-30(12-8-23)22(32)19-5-2-4-18(14-19)21-28-9-10-29-21/h1-6,9-10,13-14,31H,7-8,11-12,15-16H2,(H,28,29)
• InChIKey: MLBBNTSVTWLIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-(1H-imidazol-2-yl)benzoyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• IUPAC传统名: {1-[3-(1H-imidazol-2-yl)benzoyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl}methanol
• 别名: {1-[3-(1H-imidazol-2-yl)benzoyl]-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 12.62266
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.1261065
• LogD (pH = 7.4): 3.761917
• Log P: 3.7904208
• 摩尔折射率: 126.5963 cm^3
• 极化性: 43.52538 Å^3
• 极化表面积: 69.22 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: 3
• 质子供体: 2
• Log P: 3.17
• LOG S: -6.3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5