3-(4-chloro-2-methylbenzoyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine

• ChemBase编号: 481476
• 分子式: C19H18ClN3O2S
• 平均质量: 387.88312
• 单一同位素质量: 387.08082551
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(C(=O)c2c(cc(cc2)Cl)C)CCC1
• Canonical SMILES: Clc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1nc2n(c1)ccs2
• InChI: InChI=1S/C19H18ClN3O2S/c1-12-9-14(20)4-5-15(12)17(24)13-3-2-6-22(10-13)18(25)16-11-23-7-8-26-19(23)21-16/h4-5,7-9,11,13H,2-3,6,10H2,1H3
• InChIKey: WUMKOHUENNOGLD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-chloro-2-methylbenzoyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine
• IUPAC传统名: 3-(4-chloro-2-methylbenzoyl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidine
• 别名: (4-chloro-2-methylphenyl)[1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.451628
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.577785
• LogD (pH = 7.4): 3.5778162
• Log P: 3.5778167
• 摩尔折射率: 113.9032 cm^3
• 极化性: 38.474487 Å^3
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.4
• LOG S: -4.94
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3