3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine

• ChemBase编号: 365253
• 分子式: C22H22F3N3O
• 平均质量: 401.4247896
• 单一同位素质量: 401.171497
• SMILES: c1(c(C2CN(Cc3c(ccc(c3)OC)F)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: COc1ccc(c(c1)CN1CCCC(C1)c1[nH]ncc1c1c(F)cccc1F)F
• InChI: InChI=1S/C22H22F3N3O/c1-29-16-7-8-18(23)15(10-16)13-28-9-3-4-14(12-28)22-17(11-26-27-22)21-19(24)5-2-6-20(21)25/h2,5-8,10-11,14H,3-4,9,12-13H2,1H3,(H,26,27)
• InChIKey: PPUUACYQYCWXSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
• IUPAC传统名: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-[(2-fluoro-5-methoxyphenyl)methyl]piperidine
• 别名: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(2-fluoro-5-methoxybenzyl)piperidine

理论计算性质

JChem

• Acid pKa: 11.242985
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6401391
• LogD (pH = 7.4): 3.4142163
• Log P: 4.29128
• 摩尔折射率: 107.178 cm^3
• 极化性: 40.954075 Å^3
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.73
• LOG S: -5.38
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4