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

• ChemBase编号: 375091
• 分子式: C24H23F2N3O3
• 平均质量: 439.4545264
• 单一同位素质量: 439.17074805
• SMILES: c1(c(C2CN(C(=O)CCc3cc4c(OCO4)cc3)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F)CCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C24H23F2N3O3/c25-19-6-5-16(11-20(19)26)18-12-27-28-24(18)17-2-1-9-29(13-17)23(30)8-4-15-3-7-21-22(10-15)32-14-31-21/h3,5-7,10-12,17H,1-2,4,8-9,13-14H2,(H,27,28)
• InChIKey: WXNBGKXQVUAESI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.085123
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7107468
• LogD (pH = 7.4): 3.7108114
• Log P: 3.7108123
• 摩尔折射率: 115.2468 cm^3
• 极化性: 44.690063 Å^3
• 极化表面积: 67.45 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: 4
• 质子供体: 1
• Log P: 2.93
• LOG S: -6.25
• 极化表面积: 67.45 Å^2
• 可自由旋转的化学键: 5