1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 440708
• 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)c(onc1C)C
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1c(C)noc1C
• InChI: InChI=1S/C20H21FN4O2/c1-12-18(13(2)27-24-12)20(26)25-9-3-4-15(11-25)19-17(10-22-23-19)14-5-7-16(21)8-6-14/h5-8,10,15H,3-4,9,11H2,1-2H3,(H,22,23)
• InChIKey: ABCHTUCWDLPCQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(dimethyl-1,2-oxazole-4-carbonyl)-3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(3,5-dimethylisoxazol-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): 2.2155442
• LogD (pH = 7.4): 2.2156188
• Log P: 2.2156198
• 摩尔折射率: 101.7943 cm^3
• 极化性: 38.172535 Å^3
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.77
• LOG S: -3.39
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 3