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

• ChemBase编号: 524924
• 分子式: C15H24N4O2S2
• 平均质量: 356.50666
• 单一同位素质量: 356.13406803
• SMILES: C(=O)(N1CC(C(=O)NCc2nc(sc2)CSC)CCC1)N(C)C
• Canonical SMILES: CSCc1scc(n1)CNC(=O)C1CCCN(C1)C(=O)N(C)C
• InChI: InChI=1S/C15H24N4O2S2/c1-18(2)15(21)19-6-4-5-11(8-19)14(20)16-7-12-9-23-13(17-12)10-22-3/h9,11H,4-8,10H2,1-3H3,(H,16,20)
• InChIKey: UHDWEIBKLAEHBO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.910496
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.37794906
• LogD (pH = 7.4): 0.37799835
• Log P: 0.3779991
• 摩尔折射率: 93.8959 cm^3
• 极化性: 36.147903 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 0.78
• LOG S: -2.46
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5