N1,N1-dimethyl-N3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-1,3-dicarboxamide

• ChemBase编号: 344523
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: c1(nc(on1)CCNC(=O)C1CN(C(=O)N(C)C)CCC1)c1ncccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N(C)C)NCCc1onc(n1)c1ccccn1
• InChI: InChI=1S/C18H24N6O3/c1-23(2)18(26)24-11-5-6-13(12-24)17(25)20-10-8-15-21-16(22-27-15)14-7-3-4-9-19-14/h3-4,7,9,13H,5-6,8,10-12H2,1-2H3,(H,20,25)
• InChIKey: MVIQDUGBAJXKIC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N1,N1-dimethyl-N3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-1,3-dicarboxamide
• IUPAC传统名: N1,N1-dimethyl-N3-{2-[3-(pyridin-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-1,3-dicarboxamide
• 别名: N~1~,N~1~-dimethyl-N~3~-{2-[3-(2-pyridinyl)-1,2,4-oxadiazol-5-yl]ethyl}-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.223902
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7528427
• LogD (pH = 7.4): 0.7528429
• Log P: 0.7528429
• 摩尔折射率: 109.8135 cm^3
• 极化性: 37.96522 Å^3
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 0.34
• LOG S: -3.52
• 极化表面积: 104.46 Å^2
• 可自由旋转的化学键: 5