1-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(2-methoxyphenyl)propan-1-one

• ChemBase编号: 332550
• 分子式: C24H25F2N3O2
• 平均质量: 425.4710064
• 单一同位素质量: 425.1914835
• SMILES: c1(c(C2CN(C(=O)CCc3c(OC)cccc3)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F
• InChI: InChI=1S/C24H25F2N3O2/c1-31-22-7-3-2-5-16(22)9-11-23(30)29-12-4-6-18(15-29)24-19(14-27-28-24)17-8-10-20(25)21(26)13-17/h2-3,5,7-8,10,13-14,18H,4,6,9,11-12,15H2,1H3,(H,27,28)
• InChIKey: PSMWLDKRHLSLKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-3-(2-methoxyphenyl)propan-1-one
• IUPAC传统名: 1-{3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-(2-methoxyphenyl)propan-1-one
• 别名: 3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-[3-(2-methoxyphenyl)propanoyl]piperidine

理论计算性质

JChem

• Acid pKa: 14.085123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.929842
• LogD (pH = 7.4): 3.9299066
• Log P: 3.9299076
• 摩尔折射率: 115.9431 cm^3
• 极化性: 44.71454 Å^3
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.28
• LOG S: -6.8
• 极化表面积: 58.22 Å^2
• 可自由旋转的化学键: 5