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

• ChemBase编号: 498324
• 分子式: C22H22F3N3O
• 平均质量: 401.4247896
• 单一同位素质量: 401.171497
• SMILES: n1c(N2CCC(Cc3cc(C(F)(F)F)ccc3)(CC2)CO)cnc2c1cccc2
• Canonical SMILES: OCC1(CCN(CC1)c1cnc2c(n1)cccc2)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C22H22F3N3O/c23-22(24,25)17-5-3-4-16(12-17)13-21(15-29)8-10-28(11-9-21)20-14-26-18-6-1-2-7-19(18)27-20/h1-7,12,14,29H,8-11,13,15H2
• InChIKey: CAPYDACPBFIMFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 105.8026 cm^3
• 极化性: 40.42053 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 15.094916
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.6135707
• LogD (pH = 7.4): 4.614451
• Log P: 4.614462

Provided by Chembridge

• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -4.93