N3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 381392
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: C(=O)(N1CC(C(=O)NCCCc2nc(c(s2)C)C)CCC1)N(C)C
• Canonical SMILES: CN(C(=O)N1CCCC(C1)C(=O)NCCCc1sc(c(n1)C)C)C
• InChI: InChI=1S/C17H28N4O2S/c1-12-13(2)24-15(19-12)8-5-9-18-16(22)14-7-6-10-21(11-14)17(23)20(3)4/h14H,5-11H2,1-4H3,(H,18,22)
• InChIKey: FUBIJHPMBOQUSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• IUPAC传统名: N3-[3-(dimethyl-1,3-thiazol-2-yl)propyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide
• 别名: N~3~-[3-(4,5-dimethyl-1,3-thiazol-2-yl)propyl]-N~1~,N~1~-dimethyl-1,3-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 15.6287775
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93472177
• LogD (pH = 7.4): 0.9359436
• Log P: 0.9359592
• 摩尔折射率: 95.9264 cm^3
• 极化性: 36.58861 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: 1.79
• LOG S: -3.3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5