1-(2-methoxyacetyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 401004
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: c1(nc(on1)CCNC(=O)C1CN(C(=O)COC)CCC1)c1ncccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H23N5O4/c1-26-12-16(24)23-10-4-5-13(11-23)18(25)20-9-7-15-21-17(22-27-15)14-6-2-3-8-19-14/h2-3,6,8,13H,4-5,7,9-12H2,1H3,(H,20,25)
• InChIKey: PVZSHBVSOURXPI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyacetyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyacetyl)-N-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-3-carboxamide
• 别名: 1-(methoxyacetyl)-N-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.131602
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32259116
• LogD (pH = 7.4): 0.32259122
• Log P: 0.32259125
• 摩尔折射率: 107.7968 cm^3
• 极化性: 37.53905 Å^3
• 极化表面积: 110.45 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: 7
• 质子供体: 1
• Log P: -0.28
• LOG S: -2.99
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 7