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

• ChemBase编号: 333313
• 分子式: C16H23ClN4O
• 平均质量: 322.83302
• 单一同位素质量: 322.15603906
• SMILES: c1(c(n(nc1CC)C)Cl)CN1C(c2noc(c2)C)CCCC1
• Canonical SMILES: CCc1nn(c(c1CN1CCCCC1c1noc(c1)C)Cl)C
• InChI: InChI=1S/C16H23ClN4O/c1-4-13-12(16(17)20(3)18-13)10-21-8-6-5-7-15(21)14-9-11(2)22-19-14/h9,15H,4-8,10H2,1-3H3
• InChIKey: GUTFLOPIFZRJMC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1128576
• LogD (pH = 7.4): 2.8967116
• Log P: 2.9258382
• 摩尔折射率: 100.0978 cm^3
• 极化性: 33.60932 Å^3
• 极化表面积: 47.09 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: 0
• Log P: 2.34
• LOG S: -2.54
• 极化表面积: 47.09 Å^2
• 可自由旋转的化学键: 4