4-(1-methyl-1H-imidazol-2-yl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidine

• ChemBase编号: 860781
• 分子式: C16H19N5OS
• 平均质量: 329.41996
• 单一同位素质量: 329.13103125
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CCC(c2n(ccn2)C)CC1
• Canonical SMILES: O=C(c1c(C)nc2n1ccs2)N1CCC(CC1)c1nccn1C
• InChI: InChI=1S/C16H19N5OS/c1-11-13(21-9-10-23-16(21)18-11)15(22)20-6-3-12(4-7-20)14-17-5-8-19(14)2/h5,8-10,12H,3-4,6-7H2,1-2H3
• InChIKey: HFCDIMZTDPBGSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-methyl-1H-imidazol-2-yl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}piperidine
• IUPAC传统名: 1-{6-methylimidazo[2,1-b][1,3]thiazole-5-carbonyl}-4-(1-methylimidazol-2-yl)piperidine
• 别名: 6-methyl-5-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.056133017
• LogD (pH = 7.4): 0.6079435
• Log P: 0.6405874
• 摩尔折射率: 100.9416 cm^3
• 极化性: 33.273552 Å^3
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.13
• 极化表面积: 55.43 Å^2
• 可自由旋转的化学键: 2