1-(2-methoxyethyl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 700782
• 分子式: C16H22N4O3S
• 平均质量: 350.43588
• 单一同位素质量: 350.14126158
• SMILES: c12n(cc(n1)CNC(=O)C1CN(C(=O)CC1)CCOC)cc(s2)C
• Canonical SMILES: COCCN1CC(CCC1=O)C(=O)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C16H22N4O3S/c1-11-8-20-10-13(18-16(20)24-11)7-17-15(22)12-3-4-14(21)19(9-12)5-6-23-2/h8,10,12H,3-7,9H2,1-2H3,(H,17,22)
• InChIKey: SRSGSHWZOKYHOL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(2-methoxyethyl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(2-methoxyethyl)-N-[(2-methylimidazo[2,1-b][1,3]thiazol-6-yl)methyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.952839
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.085525274
• LogD (pH = 7.4): 0.10855417
• Log P: 0.10885609
• 摩尔折射率: 102.205 cm^3
• 极化性: 34.619297 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: -2.65
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 5