2-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 545028
• 分子式: C18H16F3N3O2
• 平均质量: 363.3337496
• 单一同位素质量: 363.11946143
• SMILES: N1(C(=O)c2nccnc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C(=O)c1cnccn1
• InChI: InChI=1S/C18H16F3N3O2/c19-18(20,21)14-5-3-12(4-6-14)16(25)13-2-1-9-24(11-13)17(26)15-10-22-7-8-23-15/h3-8,10,13H,1-2,9,11H2
• InChIKey: GMJUQZGXUOTRPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyrazine
• 别名: [1-(2-pyrazinylcarbonyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.349714
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.082849
• LogD (pH = 7.4): 2.0828493
• Log P: 2.0828493
• 摩尔折射率: 88.2627 cm^3
• 极化性: 32.505898 Å^3
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.92
• LOG S: -3.94
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3