N3-[(2-ethyl-4-methyl-1,3-thiazol-5-yl)methyl]-N1,N1-dimethylpiperidine-1,3-dicarboxamide

• ChemBase编号: 781013
• 分子式: C16H26N4O2S
• 平均质量: 338.46824
• 单一同位素质量: 338.17764709
• SMILES: C(=O)(N1CC(C(=O)NCc2sc(nc2C)CC)CCC1)N(C)C
• Canonical SMILES: CCc1nc(c(s1)CNC(=O)C1CCCN(C1)C(=O)N(C)C)C
• InChI: InChI=1S/C16H26N4O2S/c1-5-14-18-11(2)13(23-14)9-17-15(21)12-7-6-8-20(10-12)16(22)19(3)4/h12H,5-10H2,1-4H3,(H,17,21)
• InChIKey: PSIADSJWECMDBU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.349717
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.64604247
• LogD (pH = 7.4): 0.6472822
• Log P: 0.64729804
• 摩尔折射率: 90.9404 cm^3
• 极化性: 34.75425 Å^3
• 极化表面积: 65.54 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: 3
• 质子供体: 1
• Log P: 1.13
• LOG S: -2.63
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 4