N-(2-chloropyridin-3-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide

• ChemBase编号: 596167
• 分子式: C15H17ClN4O2
• 平均质量: 320.77408
• 单一同位素质量: 320.10400348
• SMILES: C(=O)(N1C(c2noc(c2)C)CCCC1)Nc1c(nccc1)Cl
• Canonical SMILES: O=C(N1CCCCC1c1noc(c1)C)Nc1cccnc1Cl
• InChI: InChI=1S/C15H17ClN4O2/c1-10-9-12(19-22-10)13-6-2-3-8-20(13)15(21)18-11-5-4-7-17-14(11)16/h4-5,7,9,13H,2-3,6,8H2,1H3,(H,18,21)
• InChIKey: PCTCZCXXUKXKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2-chloropyridin-3-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• IUPAC传统名: N-(2-chloropyridin-3-yl)-2-(5-methyl-1,2-oxazol-3-yl)piperidine-1-carboxamide
• 别名: N-(2-chloropyridin-3-yl)-2-(5-methylisoxazol-3-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.236673
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3636794
• LogD (pH = 7.4): 2.3636262
• Log P: 2.3636863
• 摩尔折射率: 85.6697 cm^3
• 极化性: 31.441011 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.42
• LOG S: -2.75
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 2