1-[(4-chlorophenyl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxopiperidine-3-carboxamide

• ChemBase编号: 647615
• 分子式: C20H21ClN4O2S
• 平均质量: 416.92434
• 单一同位素质量: 416.10737461
• SMILES: c12n(cc(n1)CNC(=O)C1CN(C(=O)CC1)Cc1ccc(Cl)cc1)cc(s2)C
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)NCc1cn2c(n1)sc(c2)C
• InChI: InChI=1S/C20H21ClN4O2S/c1-13-9-25-12-17(23-20(25)28-13)8-22-19(27)15-4-7-18(26)24(11-15)10-14-2-5-16(21)6-3-14/h2-3,5-6,9,12,15H,4,7-8,10-11H2,1H3,(H,22,27)
• InChIKey: JSJBOSQLDDUIEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4-chlorophenyl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-[(4-chlorophenyl)methyl]-N-({2-methylimidazo[2,1-b][1,3]thiazol-6-yl}methyl)-6-oxopiperidine-3-carboxamide
• 别名: 1-(4-chlorobenzyl)-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: 13.357443
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.4610705
• LogD (pH = 7.4): 2.484048
• Log P: 2.4843495
• 摩尔折射率: 120.5789 cm^3
• 极化性: 41.66285 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: 2.47
• LOG S: -4.99
• 极化表面积: 66.71 Å^2
• 可自由旋转的化学键: 5