1-cyclopropyl-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 670299
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: N1(CC(C(=O)N(Cc2nc(on2)CC(C)C)CC)CCC1=O)C1CC1
• Canonical SMILES: CCN(C(=O)C1CCC(=O)N(C1)C1CC1)Cc1noc(n1)CC(C)C
• InChI: InChI=1S/C18H28N4O3/c1-4-21(11-15-19-16(25-20-15)9-12(2)3)18(24)13-5-8-17(23)22(10-13)14-6-7-14/h12-14H,4-11H2,1-3H3
• InChIKey: HHKJFMBOXNDVRN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-ethyl-N-{[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-ethyl-N-[(5-isobutyl-1,2,4-oxadiazol-3-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5689664
• LogD (pH = 7.4): 1.5689667
• Log P: 1.5689667
• 摩尔折射率: 94.3735 cm^3
• 极化性: 35.8392 Å^3
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.87
• LOG S: -2.48
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 7