1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-4-(pyridin-4-ylmethyl)piperazine

• ChemBase编号: 779246
• 分子式: C17H22N4O2
• 平均质量: 314.38218
• 单一同位素质量: 314.17427596
• SMILES: c1(cc(no1)C(C)C)C(=O)N1CCN(Cc2ccncc2)CC1
• Canonical SMILES: CC(c1noc(c1)C(=O)N1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C17H22N4O2/c1-13(2)15-11-16(23-19-15)17(22)21-9-7-20(8-10-21)12-14-3-5-18-6-4-14/h3-6,11,13H,7-10,12H2,1-2H3
• InChIKey: ZWDIBHBMGKYMSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(propan-2-yl)-1,2-oxazole-5-carbonyl]-4-(pyridin-4-ylmethyl)piperazine
• IUPAC传统名: 1-(3-isopropyl-1,2-oxazole-5-carbonyl)-4-(pyridin-4-ylmethyl)piperazine
• 别名: 1-[(3-isopropyl-5-isoxazolyl)carbonyl]-4-(4-pyridinylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.68355435
• LogD (pH = 7.4): 1.2685938
• Log P: 1.2845973
• 摩尔折射率: 88.548 cm^3
• 极化性: 33.30756 Å^3
• 极化表面积: 62.47 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: 5
• 质子供体: 0
• Log P: -0.6
• LOG S: -0.99
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4