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

• ChemBase编号: 516730
• 分子式: C21H22FN3O
• 平均质量: 351.4172832
• 单一同位素质量: 351.17469056
• SMILES: n1c(N2CC(Cc3ccc(F)cc3)(CO)CCC2)cnc2c1cccc2
• Canonical SMILES: OCC1(CCCN(C1)c1cnc2c(n1)cccc2)Cc1ccc(cc1)F
• InChI: InChI=1S/C21H22FN3O/c22-17-8-6-16(7-9-17)12-21(15-26)10-3-11-25(14-21)20-13-23-18-4-1-2-5-19(18)24-20/h1-2,4-9,13,26H,3,10-12,14-15H2
• InChIKey: JUUWNBHZSWRYLS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.059693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.0343423
• LogD (pH = 7.4): 4.035212
• Log P: 4.035223
• 摩尔折射率: 99.8913 cm^3
• 极化性: 39.137848 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: 2.73
• LOG S: -4.09
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4