2-methyl-5-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyrazine

• ChemBase编号: 717272
• 分子式: C19H18F3N3O2
• 平均质量: 377.3603296
• 单一同位素质量: 377.13511149
• SMILES: N1(C(=O)c2ncc(nc2)C)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: Cc1cnc(cn1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2/c1-12-9-24-16(10-23-12)18(27)25-8-2-3-14(11-25)17(26)13-4-6-15(7-5-13)19(20,21)22/h4-7,9-10,14H,2-3,8,11H2,1H3
• InChIKey: QOKBWBDWOUTSRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyrazine
• IUPAC传统名: 2-methyl-5-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyrazine
• 别名: {1-[(5-methyl-2-pyrazinyl)carbonyl]-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): 2.2142181
• LogD (pH = 7.4): 2.2142196
• Log P: 2.2142196
• 摩尔折射率: 92.8542 cm^3
• 极化性: 34.25058 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: 2.42
• LOG S: -4.84
• 极化表面积: 63.16 Å^2
• 可自由旋转的化学键: 3