2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}quinoxaline

• ChemBase编号: 528340
• 分子式: C21H21F2N3
• 平均质量: 353.4083464
• 单一同位素质量: 353.17035413
• SMILES: n1c(N2CC(CCc3c(cc(cc3)F)F)CCC2)cnc2c1cccc2
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)c1cnc2c(n1)cccc2
• InChI: InChI=1S/C21H21F2N3/c22-17-10-9-16(18(23)12-17)8-7-15-4-3-11-26(14-15)21-13-24-19-5-1-2-6-20(19)25-21/h1-2,5-6,9-10,12-13,15H,3-4,7-8,11,14H2
• InChIKey: TUSJBELHQOOLNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}quinoxaline
• IUPAC传统名: 2-{3-[2-(2,4-difluorophenyl)ethyl]piperidin-1-yl}quinoxaline
• 别名: 2-{3-[2-(2,4-difluorophenyl)ethyl]-1-piperidinyl}quinoxaline

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.5243764
• LogD (pH = 7.4): 5.525253
• Log P: 5.525264
• 摩尔折射率: 98.5359 cm^3
• 极化性: 38.16647 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.5
• LOG S: -5.62
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 4