1-(cyclohexylmethyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 730639
• 分子式: C19H28N4O2S
• 平均质量: 376.51622
• 单一同位素质量: 376.19329716
• SMILES: c12=NCCn1c(cs2)CNC(=O)C1CN(C(=O)CC1)CC1CCCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1csc2=NCCn12
• InChI: InChI=1S/C19H28N4O2S/c24-17-7-6-15(12-22(17)11-14-4-2-1-3-5-14)18(25)21-10-16-13-26-19-20-8-9-23(16)19/h13-15H,1-12H2,(H,21,25)
• InChIKey: GEZRELRSLLEZJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-{5H,6H-imidazo[2,1-b][1,3]thiazol-3-ylmethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-N-(5,6-dihydroimidazo[2,1-b][1,3]thiazol-3-ylmethyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.481749
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.50989324
• LogD (pH = 7.4): 1.04807
• Log P: 1.0620087
• 摩尔折射率: 104.6179 cm^3
• 极化性: 39.955357 Å^3
• 极化表面积: 65.01 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: 1.27
• LOG S: -3.04
• 极化表面积: 65.01 Å^2
• 可自由旋转的化学键: 5