1-{3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one

• ChemBase编号: 606835
• 分子式: C25H28FN3O4
• 平均质量: 453.5059232
• 单一同位素质量: 453.20638461
• SMILES: c1(c(C2CN(C(=O)Cc3cc(c(c(c3)OC)OC)OC)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: COc1cc(CC(=O)N2CCCC(C2)c2[nH]ncc2c2cccc(c2)F)cc(c1OC)OC
• InChI: InChI=1S/C25H28FN3O4/c1-31-21-10-16(11-22(32-2)25(21)33-3)12-23(30)29-9-5-7-18(15-29)24-20(14-27-28-24)17-6-4-8-19(26)13-17/h4,6,8,10-11,13-14,18H,5,7,9,12,15H2,1-3H3,(H,27,28)
• InChIKey: MOVYJGXDGCRMRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one
• IUPAC传统名: 1-{3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethanone
• 别名: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(3,4,5-trimethoxyphenyl)acetyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.92965
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.0272293
• LogD (pH = 7.4): 3.0272934
• Log P: 3.0272944
• 摩尔折射率: 124.0521 cm^3
• 极化性: 48.25969 Å^3
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.22
• LOG S: -6.24
• 极化表面积: 76.68 Å^2
• 可自由旋转的化学键: 4