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

• ChemBase编号: 670496
• 分子式: C24H26F3N3O
• 平均质量: 429.4779496
• 单一同位素质量: 429.20279713
• SMILES: n1c(c(nc2c1cccc2)C)CN1CCC(Cc2cc(C(F)(F)F)ccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)Cc1nc2ccccc2nc1C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O/c1-17-22(29-21-8-3-2-7-20(21)28-17)15-30-11-9-23(16-31,10-12-30)14-18-5-4-6-19(13-18)24(25,26)27/h2-8,13,31H,9-12,14-16H2,1H3
• InChIKey: LGWKPNVBKXDLDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.094955
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.7639829
• LogD (pH = 7.4): 3.500523
• Log P: 4.0661993
• 摩尔折射率: 113.6725 cm^3
• 极化性: 44.391968 Å^3
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.11
• LOG S: -4.8
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 5