3-methyl-1-{4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one

• ChemBase编号: 553862
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1c(noc1C1CCN(C(=O)CC(C)C)CC1)c1nnc(cc1)C
• Canonical SMILES: CC(CC(=O)N1CCC(CC1)c1onc(n1)c1ccc(nn1)C)C
• InChI: InChI=1S/C17H23N5O2/c1-11(2)10-15(23)22-8-6-13(7-9-22)17-18-16(21-24-17)14-5-4-12(3)19-20-14/h4-5,11,13H,6-10H2,1-3H3
• InChIKey: YXNBENNSECBAHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-1-{4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
• IUPAC传统名: 3-methyl-1-{4-[3-(6-methylpyridazin-3-yl)-1,2,4-oxadiazol-5-yl]piperidin-1-yl}butan-1-one
• 别名: 3-methyl-6-{5-[1-(3-methylbutanoyl)-4-piperidinyl]-1,2,4-oxadiazol-3-yl}pyridazine

理论计算性质

Provided by Chembridge

• 质子供体: 0
• Log P: 2.1
• LOG S: -3.4
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6

JChem

• LogD (pH = 5.5): 1.689818
• LogD (pH = 7.4): 1.6898354
• Log P: 1.6898357
• 摩尔折射率: 102.2258 cm^3
• 极化性: 34.628746 Å^3
• 极化表面积: 85.01 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0