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

• ChemBase编号: 415119
• 分子式: C14H20N4O
• 平均质量: 260.3348
• 单一同位素质量: 260.16371128
• SMILES: c1(onc(c1)C)CN1CCC(c2n[nH]cc2C)CC1
• Canonical SMILES: Cc1noc(c1)CN1CCC(CC1)c1n[nH]cc1C
• InChI: InChI=1S/C14H20N4O/c1-10-8-15-16-14(10)12-3-5-18(6-4-12)9-13-7-11(2)17-19-13/h7-8,12H,3-6,9H2,1-2H3,(H,15,16)
• InChIKey: AEKBLLNQGHXNRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.384714
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.8363774
• LogD (pH = 7.4): 0.91658115
• Log P: 1.549237
• 摩尔折射率: 75.628 cm^3
• 极化性: 28.007969 Å^3
• 极化表面积: 57.95 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: 0.72
• LOG S: -0.71
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 3