7-({4-[2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}methyl)quinoline

• ChemBase编号: 459638
• 分子式: C24H23F3N4
• 平均质量: 424.4614296
• 单一同位素质量: 424.18748142
• SMILES: c1(nc2c(n1C1CCN(Cc3cc4ncccc4cc3)CC1)ccc(C(F)(F)F)c2)C
• Canonical SMILES: Cc1nc2c(n1C1CCN(CC1)Cc1ccc3c(c1)nccc3)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C24H23F3N4/c1-16-29-22-14-19(24(25,26)27)6-7-23(22)31(16)20-8-11-30(12-9-20)15-17-4-5-18-3-2-10-28-21(18)13-17/h2-7,10,13-14,20H,8-9,11-12,15H2,1H3
• InChIKey: OZKUIXUSUXGCMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-({4-[2-methyl-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}methyl)quinoline
• IUPAC传统名: 7-({4-[2-methyl-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}methyl)quinoline
• 别名: 7-({4-[2-methyl-5-(trifluoromethyl)-1H-benzimidazol-1-yl]-1-piperidinyl}methyl)quinoline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.8137065
• LogD (pH = 7.4): 2.8106163
• Log P: 4.3930273
• 摩尔折射率: 114.2646 cm^3
• 极化性: 45.257805 Å^3
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.52
• LOG S: -6.29
• 极化表面积: 33.95 Å^2
• 可自由旋转的化学键: 3