4,6-dimethyl-3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 546369
• 分子式: C17H22N4O3
• 平均质量: 330.38158
• 单一同位素质量: 330.16919058
• SMILES: c1(c(=O)[nH]c(cc1C)C)C(=O)N1CCC(Cc2nc(on2)C)CC1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1c(C)cc([nH]c1=O)C
• InChI: InChI=1S/C17H22N4O3/c1-10-8-11(2)18-16(22)15(10)17(23)21-6-4-13(5-7-21)9-14-19-12(3)24-20-14/h8,13H,4-7,9H2,1-3H3,(H,18,22)
• InChIKey: QBYKZMZVIMLJRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 4,6-dimethyl-3-{4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine-1-carbonyl}-1H-pyridin-2-one
• 别名: 4,6-dimethyl-3-({4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-piperidinyl}carbonyl)-2(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 11.033967
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75891346
• LogD (pH = 7.4): 0.75882334
• Log P: 0.75891554
• 摩尔折射率: 91.8888 cm^3
• 极化性: 33.438572 Å^3
• 极化表面积: 88.33 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: 5
• 质子供体: 1
• Log P: 0.02
• LOG S: -2.94
• 极化表面积: 92.09 Å^2
• 可自由旋转的化学键: 3