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

• ChemBase编号: 719166
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: c1(c(nn(c1)c1ccccc1)c1c(cc(cc1)OC)F)CN1CCC(CC1)F
• Canonical SMILES: COc1ccc(c(c1)F)c1nn(cc1CN1CCC(CC1)F)c1ccccc1
• InChI: InChI=1S/C22H23F2N3O/c1-28-19-7-8-20(21(24)13-19)22-16(14-26-11-9-17(23)10-12-26)15-27(25-22)18-5-3-2-4-6-18/h2-8,13,15,17H,9-12,14H2,1H3
• InChIKey: GZGBZLUFFSKXTL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7212822
• LogD (pH = 7.4): 3.489453
• Log P: 4.227719
• 摩尔折射率: 106.4384 cm^3
• 极化性: 42.04496 Å^3
• 极化表面积: 30.29 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: 4.21
• LOG S: -4.58
• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5