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

• ChemBase编号: 785652
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(nc(oc1C)C)C(=O)N1CCC(c2c(c3cc(OC)ccc3)cn[nH]2)CC1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1nc(oc1C)C
• InChI: InChI=1S/C21H24N4O3/c1-13-19(23-14(2)28-13)21(26)25-9-7-15(8-10-25)20-18(12-22-24-20)16-5-4-6-17(11-16)27-3/h4-6,11-12,15H,7-10H2,1-3H3,(H,22,24)
• InChIKey: SJROBYCJIZSKKA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.060724
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8285147
• LogD (pH = 7.4): 1.8285798
• Log P: 1.8285807
• 摩尔折射率: 106.8845 cm^3
• 极化性: 41.026054 Å^3
• 极化表面积: 84.25 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.69
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4