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

• ChemBase编号: 643455
• 分子式: C18H23F2N3
• 平均质量: 319.3921264
• 单一同位素质量: 319.18600419
• SMILES: c1(cn(nc1)C)CN1CC(CCc2c(F)cccc2F)CCC1
• Canonical SMILES: Cn1ncc(c1)CN1CCCC(C1)CCc1c(F)cccc1F
• InChI: InChI=1S/C18H23F2N3/c1-22-11-15(10-21-22)13-23-9-3-4-14(12-23)7-8-16-17(19)5-2-6-18(16)20/h2,5-6,10-11,14H,3-4,7-9,12-13H2,1H3
• InChIKey: UDZBNUCESCELSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.93281984
• LogD (pH = 7.4): 2.6700323
• Log P: 3.8661869
• 摩尔折射率: 99.8475 cm^3
• 极化性: 33.26711 Å^3
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.04
• LOG S: -4.23
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5