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

• ChemBase编号: 689900
• 分子式: C18H21F2N3O
• 平均质量: 333.3756464
• 单一同位素质量: 333.16526875
• SMILES: c1(nn(cc1)C)C(=O)N1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H21F2N3O/c1-22-11-9-17(21-22)18(24)23-10-3-4-13(12-23)7-8-14-15(19)5-2-6-16(14)20/h2,5-6,9,11,13H,3-4,7-8,10,12H2,1H3
• InChIKey: KGDMSTPREOHQNJ-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-3-carbonyl)piperidine
• IUPAC传统名: 3-[2-(2,6-difluorophenyl)ethyl]-1-(1-methylpyrazole-3-carbonyl)piperidine
• 别名: 3-[2-(2,6-difluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6086314
• LogD (pH = 7.4): 3.6086328
• Log P: 3.6086328
• 摩尔折射率: 99.8046 cm^3
• 极化性: 32.811443 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: 1.8
• LOG S: -3.17
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 4