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

• ChemBase编号: 520270
• 分子式: C19H17F3N2O2
• 平均质量: 362.3456896
• 单一同位素质量: 362.12421245
• SMILES: N1(C(=O)c2cnccc2)CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1cccnc1
• InChI: InChI=1S/C19H17F3N2O2/c20-19(21,22)16-7-1-4-13(10-16)17(25)15-6-3-9-24(12-15)18(26)14-5-2-8-23-11-14/h1-2,4-5,7-8,10-11,15H,3,6,9,12H2
• InChIKey: MWXUJTWVUBCBJA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.254444
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.909728
• LogD (pH = 7.4): 2.9146087
• Log P: 2.9146714
• 摩尔折射率: 90.7916 cm^3
• 极化性: 33.32231 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: 2.87
• LOG S: -4.36
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3