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

• ChemBase编号: 824932
• 分子式: C17H26N4O
• 平均质量: 302.41454
• 单一同位素质量: 302.21066147
• SMILES: c1(noc(c1)C)C1N(Cc2n[nH]c(c2)C(C)(C)C)CCCC1
• Canonical SMILES: Cc1onc(c1)C1CCCCN1Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C17H26N4O/c1-12-9-14(20-22-12)15-7-5-6-8-21(15)11-13-10-16(19-18-13)17(2,3)4/h9-10,15H,5-8,11H2,1-4H3,(H,18,19)
• InChIKey: PBLYODMZUPVABM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.914817
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.700122
• LogD (pH = 7.4): 3.1861506
• Log P: 3.19773
• 摩尔折射率: 88.8787 cm^3
• 极化性: 33.60299 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: 2.3
• LOG S: -2.35
• 极化表面积: 57.95 Å^2
• 可自由旋转的化学键: 4