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

• ChemBase编号: 851148
• 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(cc(cc2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)F)CCC1CCCN(C1)Cc1cnn(c1)C
• InChI: InChI=1S/C18H23F2N3/c1-22-11-15(10-21-22)13-23-8-2-3-14(12-23)4-5-16-6-7-17(19)9-18(16)20/h6-7,9-11,14H,2-5,8,12-13H2,1H3
• InChIKey: XETJDGVDXPQSIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methyl-1H-pyrazol-4-yl)methyl]piperidine
• IUPAC传统名: 3-[2-(2,4-difluorophenyl)ethyl]-1-[(1-methylpyrazol-4-yl)methyl]piperidine
• 别名: 3-[2-(2,4-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): 0.8455998
• LogD (pH = 7.4): 2.5529547
• Log P: 3.8661869
• 摩尔折射率: 99.8475 cm^3
• 极化性: 33.265343 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: -4.45
• 极化表面积: 21.06 Å^2
• 可自由旋转的化学键: 5