2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 733843
• 分子式: C15H20N4O2
• 平均质量: 288.3449
• 单一同位素质量: 288.1586259
• SMILES: c1(n(ccn1)C)C1CCN(C(=O)Cc2onc(c2)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1C)Cc1onc(c1)C
• InChI: InChI=1S/C15H20N4O2/c1-11-9-13(21-17-11)10-14(20)19-6-3-12(4-7-19)15-16-5-8-18(15)2/h5,8-9,12H,3-4,6-7,10H2,1-2H3
• InChIKey: CKIOJHKXYSFWEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-methyl-1,2-oxazol-5-yl)-1-[4-(1-methylimidazol-2-yl)piperidin-1-yl]ethanone
• 别名: 4-(1-methyl-1H-imidazol-2-yl)-1-[(3-methyl-5-isoxazolyl)acetyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.5306017
• LogD (pH = 7.4): 0.13265973
• Log P: 0.16529326
• 摩尔折射率: 78.9806 cm^3
• 极化性: 29.64554 Å^3
• 极化表面积: 64.16 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: 0
• Log P: -0.1
• LOG S: -2.53
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 3