1-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(3-methylpyridin-2-yl)piperazine

• ChemBase编号: 705953
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: C1(C(=O)N2CCN(c3ncccc3C)CC2)ON=C(C1)CC
• Canonical SMILES: CCC1=NOC(C1)C(=O)N1CCN(CC1)c1ncccc1C
• InChI: InChI=1S/C16H22N4O2/c1-3-13-11-14(22-18-13)16(21)20-9-7-19(8-10-20)15-12(2)5-4-6-17-15/h4-6,14H,3,7-11H2,1-2H3
• InChIKey: ZTGKMRRIWDLBIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• IUPAC传统名: 1-(3-ethyl-4,5-dihydro-1,2-oxazole-5-carbonyl)-4-(3-methylpyridin-2-yl)piperazine
• 别名: 1-[(3-ethyl-4,5-dihydroisoxazol-5-yl)carbonyl]-4-(3-methylpyridin-2-yl)piperazine

理论计算性质

JChem

• Acid pKa: 15.370693
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.92758167
• LogD (pH = 7.4): 1.9762665
• Log P: 2.0913932
• 摩尔折射率: 84.4579 cm^3
• 极化性: 31.937105 Å^3
• 极化表面积: 58.03 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: 1.64
• LOG S: -2.81
• 极化表面积: 58.03 Å^2
• 可自由旋转的化学键: 3