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

• ChemBase编号: 347443
• 分子式: C18H23N5O4
• 平均质量: 373.40632
• 单一同位素质量: 373.17500424
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)COC)CCC1)c1cnccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCCc1onc(n1)c1cccnc1
• InChI: InChI=1S/C18H23N5O4/c1-26-12-16(24)23-9-3-5-14(11-23)18(25)20-8-6-15-21-17(22-27-15)13-4-2-7-19-10-13/h2,4,7,10,14H,3,5-6,8-9,11-12H2,1H3,(H,20,25)
• InChIKey: FFDFGXKQGDWKHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.078134
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.07030785
• LogD (pH = 7.4): -0.064595304
• Log P: -0.06452187
• 摩尔折射率: 108.1688 cm^3
• 极化性: 37.53126 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: 0.14
• LOG S: -3.35
• 极化表面积: 110.45 Å^2
• 可自由旋转的化学键: 7