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

• ChemBase编号: 655500
• 分子式: C21H24N4O3
• 平均质量: 380.44026
• 单一同位素质量: 380.18484065
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(OC)ccc4)cn[nH]3)CC2)c(nc(o1)C)C
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1oc(nc1C)C
• InChI: InChI=1S/C21H24N4O3/c1-13-20(28-14(2)23-13)21(26)25-9-7-15(8-10-25)19-18(12-22-24-19)16-5-4-6-17(11-16)27-3/h4-6,11-12,15H,7-10H2,1-3H3,(H,22,24)
• InChIKey: ZYVMSZPXVSVEAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(dimethyl-1,3-oxazole-5-carbonyl)-4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC传统名: 1-(dimethyl-1,3-oxazole-5-carbonyl)-4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]piperidine
• 别名: 1-[(2,4-dimethyl-1,3-oxazol-5-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): 1.2944735
• LogD (pH = 7.4): 1.2945395
• Log P: 1.2945403
• 摩尔折射率: 106.5758 cm^3
• 极化性: 41.025475 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