4-[(methylsulfanyl)methyl]-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine

• ChemBase编号: 535643
• 分子式: C12H16F3N3OS
• 平均质量: 307.3351496
• 单一同位素质量: 307.09661781
• SMILES: c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(CC1)CSC
• Canonical SMILES: CSCC1CCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
• InChI: InChI=1S/C12H16F3N3OS/c1-20-7-8-2-4-18(5-3-8)11(19)9-6-10(17-16-9)12(13,14)15/h6,8H,2-5,7H2,1H3,(H,16,17)
• InChIKey: JNXOCNMPKJMVDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(methylsulfanyl)methyl]-1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidine
• IUPAC传统名: 4-[(methylsulfanyl)methyl]-1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidine
• 别名: 4-[(methylthio)methyl]-1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}piperidine

理论计算性质

JChem

• Acid pKa: 8.33958
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1755483
• LogD (pH = 7.4): 2.1301334
• Log P: 2.176161
• 摩尔折射率: 73.3183 cm^3
• 极化性: 26.453232 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 1.18
• LOG S: -2.45
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 4