1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 786113
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2c(ccc(c2)OC)F)CCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F)F
• InChI: InChI=1S/C22H23F2N3O/c1-28-19-8-9-21(24)17(11-19)14-27-10-2-3-16(13-27)22-20(12-25-26-22)15-4-6-18(23)7-5-15/h4-9,11-12,16H,2-3,10,13-14H2,1H3,(H,25,26)
• InChIKey: MNCSTLIYSKFGAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-[(2-fluoro-5-methoxyphenyl)methyl]-3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-(2-fluoro-5-methoxybenzyl)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.445271
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3570757
• LogD (pH = 7.4): 3.1221936
• Log P: 4.1485777
• 摩尔折射率: 106.9616 cm^3
• 极化性: 41.256073 Å^3
• 极化表面积: 41.15 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: 1
• Log P: 4.57
• LOG S: -5.42
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4