1-[(2-methyl-1,3-oxazol-4-yl)methyl]-4-[4-(2-methylphenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase编号: 844054
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(c([nH]nc1)C1CCN(Cc2nc(oc2)C)CC1)c1c(C)cccc1
• Canonical SMILES: Cc1occ(n1)CN1CCC(CC1)c1[nH]ncc1c1ccccc1C
• InChI: InChI=1S/C20H24N4O/c1-14-5-3-4-6-18(14)19-11-21-23-20(19)16-7-9-24(10-8-16)12-17-13-25-15(2)22-17/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,21,23)
• InChIKey: HCJHALTZEOGRDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.475114
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64456385
• LogD (pH = 7.4): 2.2832997
• Log P: 2.639138
• 摩尔折射率: 99.8335 cm^3
• 极化性: 38.967342 Å^3
• 极化表面积: 57.95 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: 2.31
• LOG S: -2.62
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4