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

• ChemBase编号: 347489
• 分子式: C18H24N6O3
• 平均质量: 372.42156
• 单一同位素质量: 372.19098866
• SMILES: n1c(noc1CN(C(=O)C1CN(C(=O)N(C)C)CCC1)C)c1ccncc1
• Canonical SMILES: O=C(N(Cc1onc(n1)c1ccncc1)C)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C18H24N6O3/c1-22(2)18(26)24-10-4-5-14(11-24)17(25)23(3)12-15-20-16(21-27-15)13-6-8-19-9-7-13/h6-9,14H,4-5,10-12H2,1-3H3
• InChIKey: WTTATSMXJFQFJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.40998703
• LogD (pH = 7.4): 0.4105294
• Log P: 0.41053632
• 摩尔折射率: 110.3828 cm^3
• 极化性: 37.955173 Å^3
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.71
• LOG S: -2.52
• 极化表面积: 95.67 Å^2
• 可自由旋转的化学键: 4