3-[2-(methylsulfanyl)benzoyl]-1-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 473652
• 分子式: C21H20F3NO2S
• 平均质量: 407.4492096
• 单一同位素质量: 407.11668455
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(C(=O)c2c(SC)cccc2)CCC1
• Canonical SMILES: CSc1ccccc1C(=O)C1CCCN(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H20F3NO2S/c1-28-18-10-3-2-9-17(18)19(26)15-7-5-11-25(13-15)20(27)14-6-4-8-16(12-14)21(22,23)24/h2-4,6,8-10,12,15H,5,7,11,13H2,1H3
• InChIKey: ZKSZURGZLUJNQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• Log P: 4.63
• LOG S: -6.07
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0

JChem

• 摩尔折射率: 105.7074 cm^3
• 极化性: 39.03327 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 16.08557
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.760561
• LogD (pH = 7.4): 4.760561
• Log P: 4.760561