5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)quinoxaline

• ChemBase编号: 760111
• 分子式: C22H20F3N3O
• 平均质量: 399.4089096
• 单一同位素质量: 399.15584694
• SMILES: C(c1cc(C(=O)C2CN(Cc3c4nccnc4ccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1cccc2c1nccn2
• InChI: InChI=1S/C22H20F3N3O/c23-22(24,25)18-7-1-4-15(12-18)21(29)17-6-3-11-28(14-17)13-16-5-2-8-19-20(16)27-10-9-26-19/h1-2,4-5,7-10,12,17H,3,6,11,13-14H2
• InChIKey: VVTPJYMHIJGARE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)quinoxaline
• IUPAC传统名: 5-({3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}methyl)quinoxaline
• 别名: [1-(5-quinoxalinylmethyl)-3-piperidinyl][3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.359
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4397125
• LogD (pH = 7.4): 3.213638
• Log P: 4.1015806
• 摩尔折射率: 104.0118 cm^3
• 极化性: 40.309494 Å^3
• 极化表面积: 46.09 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: 0
• Log P: 4.29
• LOG S: -4.95
• 极化表面积: 46.09 Å^2
• 可自由旋转的化学键: 4