methyl 2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyridine-3-carboxylate

• ChemBase编号: 552748
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: c1(N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)c(C(=O)OC)cccn1
• Canonical SMILES: COC(=O)c1cccnc1N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O3/c1-28-19(27)16-5-2-10-24-18(16)25-11-3-4-14(12-25)17(26)13-6-8-15(9-7-13)20(21,22)23/h2,5-10,14H,3-4,11-12H2,1H3
• InChIKey: ZKETZJAVHYPDLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyridine-3-carboxylate
• IUPAC传统名: methyl 2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}pyridine-3-carboxylate
• 别名: methyl 2-{3-[4-(trifluoromethyl)benzoyl]piperidin-1-yl}nicotinate

理论计算性质

JChem

• Acid pKa: 16.225903
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.2632856
• LogD (pH = 7.4): 4.321853
• Log P: 4.3226576
• 摩尔折射率: 98.6872 cm^3
• 极化性: 36.075413 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.23
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5