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

• ChemBase编号: 405850
• 分子式: C20H28N4O2S
• 平均质量: 388.52692
• 单一同位素质量: 388.19329716
• SMILES: c12n(cc(n1)CNC(=O)C1CN(C(=O)CC1)CC1CCCCC1)cc(s2)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)CC1CCCCC1)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C20H28N4O2S/c1-14-10-24-13-17(22-20(24)27-14)9-21-19(26)16-7-8-18(25)23(12-16)11-15-5-3-2-4-6-15/h10,13,15-16H,2-9,11-12H2,1H3,(H,21,26)
• InChIKey: GMXTVGAVBUFEBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclohexylmethyl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-(cyclohexylmethyl)-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(cyclohexylmethyl)-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: 14.150874
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2467349
• LogD (pH = 7.4): 2.2698123
• Log P: 2.270115
• 摩尔折射率: 116.9065 cm^3
• 极化性: 40.50195 Å^3
• 极化表面积: 66.71 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: 4
• 质子供体: 1
• Log P: 2.68
• LOG S: -4.45
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5