6-[(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]quinoxaline

• ChemBase编号: 446871
• 分子式: C24H22F3N5
• 平均质量: 437.4601896
• 单一同位素质量: 437.18273039
• SMILES: c1(c([nH]nc1)C1CCN(Cc2cc3nccnc3cc2)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: FC(c1cccc(c1)c1cn[nH]c1C1CCN(CC1)Cc1ccc2c(c1)nccn2)(F)F
• InChI: InChI=1S/C24H22F3N5/c25-24(26,27)19-3-1-2-18(13-19)20-14-30-31-23(20)17-6-10-32(11-7-17)15-16-4-5-21-22(12-16)29-9-8-28-21/h1-5,8-9,12-14,17H,6-7,10-11,15H2,(H,30,31)
• InChIKey: PWENICUPGGRGCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}piperidin-1-yl)methyl]quinoxaline
• IUPAC传统名: 6-[(4-{4-[3-(trifluoromethyl)phenyl]-2H-pyrazol-3-yl}piperidin-1-yl)methyl]quinoxaline
• 别名: 6-[(4-{4-[3-(trifluoromethyl)phenyl]-1H-pyrazol-5-yl}-1-piperidinyl)methyl]quinoxaline

理论计算性质

JChem

• Acid pKa: 14.412335
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.0120454
• LogD (pH = 7.4): 2.6316319
• Log P: 4.1829696
• 摩尔折射率: 117.5305 cm^3
• 极化性: 46.054195 Å^3
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.13
• LOG S: -6.63
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 4