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

• ChemBase编号: 792426
• 分子式: C21H21F2N3O
• 平均质量: 369.4077464
• 单一同位素质量: 369.16526875
• SMILES: n1c(N2CC(Cc3c(cc(cc3)F)F)(CO)CCC2)cnc2c1cccc2
• Canonical SMILES: OCC1(CCCN(C1)c1cnc2c(n1)cccc2)Cc1ccc(cc1F)F
• InChI: InChI=1S/C21H21F2N3O/c22-16-7-6-15(17(23)10-16)11-21(14-27)8-3-9-26(13-21)20-12-24-18-4-1-2-5-19(18)25-20/h1-2,4-7,10,12,27H,3,8-9,11,13-14H2
• InChIKey: YTEGNKLMVIYJNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(2,4-difluorophenyl)methyl]-1-(quinoxalin-2-yl)piperidin-3-yl}methanol
• IUPAC传统名: {3-[(2,4-difluorophenyl)methyl]-1-(quinoxalin-2-yl)piperidin-3-yl}methanol
• 别名: [3-(2,4-difluorobenzyl)-1-quinoxalin-2-ylpiperidin-3-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.059552
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.1770444
• LogD (pH = 7.4): 4.1779137
• Log P: 4.177925
• 摩尔折射率: 100.1077 cm^3
• 极化性: 38.795776 Å^3
• 极化表面积: 49.25 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: 3
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4