1-(3-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)propan-1-one

• ChemBase编号: 843283
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(onc1C)CC1CCN(C(=O)C2CN(C(=O)CC)CCC2)CC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C18H28N4O3/c1-3-17(23)22-8-4-5-15(12-22)18(24)21-9-6-14(7-10-21)11-16-19-13(2)20-25-16/h14-15H,3-12H2,1-2H3
• InChIKey: XVHFKTBWSXJAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)propan-1-one
• IUPAC传统名: 1-(3-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidine-1-carbonyl}piperidin-1-yl)propan-1-one
• 别名: 3-({4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-piperidinyl}carbonyl)-1-propionylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.97458106
• LogD (pH = 7.4): 0.9745822
• Log P: 0.9745822
• 摩尔折射率: 94.7822 cm^3
• 极化性: 35.765053 Å^3
• 极化表面积: 79.54 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: 0.62
• LOG S: -2.27
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4