2-methyl-3-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 762504
• 分子式: C20H19F3N2O2
• 平均质量: 376.3722696
• 单一同位素质量: 376.13986252
• SMILES: C(=O)(N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)c1c(nccc1)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1cccnc1C
• InChI: InChI=1S/C20H19F3N2O2/c1-13-17(8-3-9-24-13)19(27)25-10-4-6-15(12-25)18(26)14-5-2-7-16(11-14)20(21,22)23/h2-3,5,7-9,11,15H,4,6,10,12H2,1H3
• InChIKey: JVMFVFZTVMADGG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.254442
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0014622
• LogD (pH = 7.4): 3.0454488
• Log P: 3.0460417
• 摩尔折射率: 95.3831 cm^3
• 极化性: 35.071537 Å^3
• 极化表面积: 50.27 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: 3
• 质子供体: 0
• Log P: 3.37
• LOG S: -5.14
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3