3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine

• ChemBase编号: 528251
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: c1(C(=O)N2CC(CCc3c(F)cccc3F)CCC2)cn(nc1)C
• Canonical SMILES: Cn1ncc(c1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H21F2N3O/c1-22-12-14(10-21-22)18(24)23-9-3-4-13(11-23)7-8-15-16(19)5-2-6-17(15)20/h2,5-6,10,12-13H,3-4,7-9,11H2,1H3
• InChIKey: CZCBTQUCBHBSHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methyl-1H-pyrazole-4-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylpyrazole-4-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2227688
• LogD (pH = 7.4): 3.2227824
• Log P: 3.2227824
• 摩尔折射率: 100.1766 cm^3
• 极化性: 32.807526 Å^3
• 极化表面积: 38.13 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: 0
• Log P: 2.42
• LOG S: -3.7
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4