N-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-1-[2-(morpholin-4-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 594854
• 分子式: C16H25N5O4
• 平均质量: 351.4008
• 单一同位素质量: 351.19065431
• SMILES: N1(C(=O)CCC(C(=O)NCc2nnc(o2)C)C1)CCN1CCOCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CCN1CCOCC1)NCc1nnc(o1)C
• InChI: InChI=1S/C16H25N5O4/c1-12-18-19-14(25-12)10-17-16(23)13-2-3-15(22)21(11-13)5-4-20-6-8-24-9-7-20/h13H,2-11H2,1H3,(H,17,23)
• InChIKey: CBCMFOZVDIQXAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.62079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2935462
• LogD (pH = 7.4): -2.4483414
• Log P: -2.413691
• 摩尔折射率: 90.9599 cm^3
• 极化性: 34.447422 Å^3
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -1.98
• LOG S: -1.38
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 6