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

• ChemBase编号: 643069
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: c1(c(C2CN(Cc3cc(OC)ccc3)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F
• InChI: InChI=1S/C22H23F2N3O/c1-28-18-6-2-4-15(10-18)13-27-9-3-5-17(14-27)22-19(12-25-26-22)16-7-8-20(23)21(24)11-16/h2,4,6-8,10-12,17H,3,5,9,13-14H2,1H3,(H,25,26)
• InChIKey: HLKOWYPBZNROHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.344759
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.8769621
• LogD (pH = 7.4): 2.3913124
• Log P: 4.1485777
• 摩尔折射率: 106.9616 cm^3
• 极化性: 41.255795 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: 4.37
• LOG S: -5.42
• 极化表面积: 41.15 Å^2
• 可自由旋转的化学键: 4