6-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrazine-2-carboxamide

• ChemBase编号: 665384
• 分子式: C18H17F3N4O2
• 平均质量: 378.3483896
• 单一同位素质量: 378.13036046
• SMILES: n1c(C(=O)N)cncc1N1CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)c1cncc(n1)C(=O)N
• InChI: InChI=1S/C18H17F3N4O2/c19-18(20,21)13-5-3-11(4-6-13)16(26)12-2-1-7-25(10-12)15-9-23-8-14(24-15)17(22)27/h3-6,8-9,12H,1-2,7,10H2,(H2,22,27)
• InChIKey: FYHOGXQYIMXUSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrazine-2-carboxamide
• IUPAC传统名: 6-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrazine-2-carboxamide
• 别名: 6-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyrazine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.174677
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.337998
• LogD (pH = 7.4): 2.3379993
• Log P: 2.3379986
• 摩尔折射率: 93.2114 cm^3
• 极化性: 33.677715 Å^3
• 极化表面积: 89.18 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: 3.18
• LOG S: -4.67
• 极化表面积: 89.18 Å^2
• 可自由旋转的化学键: 4