(1-methyl-1H-imidazol-2-yl)[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]methanol

• ChemBase编号: 516448
• 分子式: C20H22F3N5O2
• 平均质量: 421.4161896
• 单一同位素质量: 421.17255963
• SMILES: n1c(noc1CN1CCC(C(c2n(ccn2)C)O)CC1)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1onc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N5O2/c1-27-11-8-24-19(27)17(29)13-6-9-28(10-7-13)12-16-25-18(26-30-16)14-2-4-15(5-3-14)20(21,22)23/h2-5,8,11,13,17,29H,6-7,9-10,12H2,1H3
• InChIKey: DPLFBNPXWWNEFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-methyl-1H-imidazol-2-yl)[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]methanol
• IUPAC传统名: (1-methylimidazol-2-yl)[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)piperidin-4-yl]methanol
• 别名: (1-methyl-1H-imidazol-2-yl)[1-({3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl}methyl)-4-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.181299
• LogD (pH = 7.4): 2.8650844
• Log P: 3.0419009
• 摩尔折射率: 116.0073 cm^3
• 极化性: 39.29339 Å^3
• 极化表面积: 80.21 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: 7
• 质子供体: 1
• Log P: 1.53
• LOG S: -4.56
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5