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

• ChemBase编号: 592979
• 分子式: C14H23N5O3S
• 平均质量: 341.42912
• 单一同位素质量: 341.15216062
• SMILES: C(=O)(N1CC(C(=O)NCc2nc(no2)CSC)CCC1)N(C)C
• Canonical SMILES: CSCc1noc(n1)CNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C14H23N5O3S/c1-18(2)14(21)19-6-4-5-10(8-19)13(20)15-7-12-16-11(9-23-3)17-22-12/h10H,4-9H2,1-3H3,(H,15,20)
• InChIKey: ZCMWFZWRWGUJNK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.1170994
• Log P: 0.117101856
• 摩尔折射率: 89.3365 cm^3
• 极化性: 33.53394 Å^3
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.607607
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.11710166

Provided by Chembridge

• Log P: -0.2
• LOG S: -2.83
• 极化表面积: 91.57 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1