1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 349667
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(C(=O)N2CC(c3c(c4ccc(cc4)F)cn[nH]3)CCC2)ncoc1CC
• Canonical SMILES: CCc1ocnc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)F
• InChI: InChI=1S/C20H21FN4O2/c1-2-17-19(22-12-27-17)20(26)25-9-3-4-14(11-25)18-16(10-23-24-18)13-5-7-15(21)8-6-13/h5-8,10,12,14H,2-4,9,11H2,1H3,(H,23,24)
• InChIKey: RRVLZXLTYKACSH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(5-ethyl-1,3-oxazole-4-carbonyl)-3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(5-ethyl-1,3-oxazol-4-yl)carbonyl]-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

理论计算性质

JChem

• Acid pKa: 14.369981
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.569902
• LogD (pH = 7.4): 2.5699675
• Log P: 2.5699682
• 摩尔折射率: 100.6222 cm^3
• 极化性: 38.250614 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.88
• LOG S: -3.48
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4