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

• ChemBase编号: 680557
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: C(Oc1c(CN2CCC(Cn3cncc3)(CC2)O)cccc1)(F)(F)F
• Canonical SMILES: OC1(CCN(CC1)Cc1ccccc1OC(F)(F)F)Cn1cncc1
• InChI: InChI=1S/C17H20F3N3O2/c18-17(19,20)25-15-4-2-1-3-14(15)11-22-8-5-16(24,6-9-22)12-23-10-7-21-13-23/h1-4,7,10,13,24H,5-6,8-9,11-12H2
• InChIKey: NXFWKFBJXGPKTB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.253276
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.43350115
• LogD (pH = 7.4): 2.2330382
• Log P: 2.4945095
• 摩尔折射率: 83.2254 cm^3
• 极化性: 32.763794 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: 1.72
• LOG S: -2.25
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6