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

• ChemBase编号: 717387
• 分子式: C17H22F3NOS
• 平均质量: 345.4228896
• 单一同位素质量: 345.13741999
• SMILES: C(c1cc(C(=O)C2CN(CCCSC)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CSCCCN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3NOS/c1-23-10-4-9-21-8-3-6-14(12-21)16(22)13-5-2-7-15(11-13)17(18,19)20/h2,5,7,11,14H,3-4,6,8-10,12H2,1H3
• InChIKey: JGZYMZHGBBTVRP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.363642
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.116396
• LogD (pH = 7.4): 2.8508134
• Log P: 4.0595117
• 摩尔折射率: 89.8441 cm^3
• 极化性: 33.64422 Å^3
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.54
• LOG S: -4.44
• 极化表面积: 20.31 Å^2
• 可自由旋转的化学键: 5