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

• ChemBase编号: 355153
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2cc(C(F)(F)F)ccc2)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c1-23-10-7-22-17(23)16(25)14-5-8-24(9-6-14)12-13-3-2-4-15(11-13)18(19,20)21/h2-4,7,10-11,14,16,25H,5-6,8-9,12H2,1H3
• InChIKey: BBSXVTKFHXZDAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.328708
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.3659688
• LogD (pH = 7.4): 2.2883132
• Log P: 2.6859534
• 摩尔折射率: 90.6531 cm^3
• 极化性: 33.82732 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: 2.1
• LOG S: -2.56
• 极化表面积: 41.29 Å^2
• 可自由旋转的化学键: 5