1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine

• ChemBase编号: 547316
• 分子式: C25H30FN3O3
• 平均质量: 439.5224032
• 单一同位素质量: 439.22712006
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCC(CC1)OCCOC
• Canonical SMILES: COCCOC1CCN(CC1)Cc1cn(nc1c1ccc(cc1F)OC)c1ccccc1
• InChI: InChI=1S/C25H30FN3O3/c1-30-14-15-32-21-10-12-28(13-11-21)17-19-18-29(20-6-4-3-5-7-20)27-25(19)23-9-8-22(31-2)16-24(23)26/h3-9,16,18,21H,10-15,17H2,1-2H3
• InChIKey: GHFCVOYJUXUNOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• IUPAC传统名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenylpyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine
• 别名: 1-{[3-(2-fluoro-4-methoxyphenyl)-1-phenyl-1H-pyrazol-4-yl]methyl}-4-(2-methoxyethoxy)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2131011
• LogD (pH = 7.4): 2.9847448
• Log P: 3.9327781
• 摩尔折射率: 123.9252 cm^3
• 极化性: 49.280216 Å^3
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.81
• LOG S: -4.58
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 7