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

• ChemBase编号: 377204
• 分子式: C23H23F2N3O
• 平均质量: 395.4450264
• 单一同位素质量: 395.18091881
• SMILES: c1(c(C2CN(C(=O)CCc3ccccc3)CCC2)[nH]nc1)c1cc(c(cc1)F)F
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccc(c(c1)F)F)CCc1ccccc1
• InChI: InChI=1S/C23H23F2N3O/c24-20-10-9-17(13-21(20)25)19-14-26-27-23(19)18-7-4-12-28(15-18)22(29)11-8-16-5-2-1-3-6-16/h1-3,5-6,9-10,13-14,18H,4,7-8,11-12,15H2,(H,26,27)
• InChIKey: XOAMRYLOAQIWPJ-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-phenylpropan-1-one
• IUPAC传统名: 1-{3-[4-(3,4-difluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-3-phenylpropan-1-one
• 别名: 3-[4-(3,4-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-phenylpropanoyl)piperidine

理论计算性质

JChem

• Acid pKa: 14.085123
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.087513
• LogD (pH = 7.4): 4.087578
• Log P: 4.087579
• 摩尔折射率: 109.4799 cm^3
• 极化性: 42.18737 Å^3
• 极化表面积: 48.99 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: 2
• 质子供体: 1
• Log P: 3.36
• LOG S: -6.78
• 极化表面积: 48.99 Å^2
• 可自由旋转的化学键: 5