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

• ChemBase编号: 783374
• 分子式: C20H19F3N2O2S
• 平均质量: 408.4372696
• 单一同位素质量: 408.11193352
• SMILES: C(=O)(N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O2S/c1-28-18-16(8-3-9-24-18)19(27)25-10-4-6-14(12-25)17(26)13-5-2-7-15(11-13)20(21,22)23/h2-3,5,7-9,11,14H,4,6,10,12H2,1H3
• InChIKey: SZVSHNPCVXGDPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.254436
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.13707
• LogD (pH = 7.4): 4.1373425
• Log P: 4.1373463
• 摩尔折射率: 103.864 cm^3
• 极化性: 38.207943 Å^3
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.02
• LOG S: -5.4
• 极化表面积: 50.27 Å^2
• 可自由旋转的化学键: 3