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

• ChemBase编号: 787666
• 分子式: C17H26N4O3
• 平均质量: 334.41334
• 单一同位素质量: 334.20049071
• SMILES: n1c(onc1C)CC1CCN(C(=O)C2CN(C(=O)CC2)CC)CC1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)N1CCC(CC1)Cc1onc(n1)C
• InChI: InChI=1S/C17H26N4O3/c1-3-20-11-14(4-5-16(20)22)17(23)21-8-6-13(7-9-21)10-15-18-12(2)19-24-15/h13-14H,3-11H2,1-2H3
• InChIKey: ZEPUMNNORVHKSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48137212
• LogD (pH = 7.4): 0.4813732
• Log P: 0.48137322
• 摩尔折射率: 90.2582 cm^3
• 极化性: 33.934433 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: 0.19
• LOG S: -3.11
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 4