2-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]pyridine

• ChemBase编号: 558742
• 分子式: C15H17N3O2
• 平均质量: 271.31438
• 单一同位素质量: 271.1320768
• SMILES: c1(C(=O)N2C(c3ncccc3)CCCC2)ncoc1C
• Canonical SMILES: Cc1ocnc1C(=O)N1CCCCC1c1ccccn1
• InChI: InChI=1S/C15H17N3O2/c1-11-14(17-10-20-11)15(19)18-9-5-3-7-13(18)12-6-2-4-8-16-12/h2,4,6,8,10,13H,3,5,7,9H2,1H3
• InChIKey: NIVSPXGCCSDABL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]pyridine
• IUPAC传统名: 2-[1-(5-methyl-1,3-oxazole-4-carbonyl)piperidin-2-yl]pyridine
• 别名: 2-{1-[(5-methyl-1,3-oxazol-4-yl)carbonyl]-2-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4348738
• LogD (pH = 7.4): 1.4489535
• Log P: 1.4491363
• 摩尔折射率: 74.2377 cm^3
• 极化性: 28.10701 Å^3
• 极化表面积: 59.23 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: 0
• Log P: -0.12
• LOG S: -1.09
• 极化表面积: 59.23 Å^2
• 可自由旋转的化学键: 2