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

• ChemBase编号: 745256
• 分子式: C20H22N4O3
• 平均质量: 366.41368
• 单一同位素质量: 366.16919058
• SMILES: c1(noc(c1)C)C(=O)N1CCC(c2c(c3cc(OC)ccc3)cn[nH]2)CC1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1noc(c1)C
• InChI: InChI=1S/C20H22N4O3/c1-13-10-18(23-27-13)20(25)24-8-6-14(7-9-24)19-17(12-21-22-19)15-4-3-5-16(11-15)26-2/h3-5,10-12,14H,6-9H2,1-2H3,(H,21,22)
• InChIKey: DADQVAGVTKURFV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• IUPAC传统名: 4-[4-(3-methoxyphenyl)-2H-pyrazol-3-yl]-1-(5-methyl-1,2-oxazole-3-carbonyl)piperidine
• 别名: 4-[4-(3-methoxyphenyl)-1H-pyrazol-5-yl]-1-[(5-methylisoxazol-3-yl)carbonyl]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): 2.1281042
• LogD (pH = 7.4): 2.128169
• Log P: 2.12817
• 摩尔折射率: 103.1764 cm^3
• 极化性: 39.265244 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: 1.12
• LOG S: -2.82
• 极化表面积: 84.25 Å^2
• 可自由旋转的化学键: 4