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

• ChemBase编号: 845830
• 分子式: C20H21N3O3S
• 平均质量: 383.46404
• 单一同位素质量: 383.13036255
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C20H21N3O3S/c1-13-10-15(26-2)5-6-16(13)18(24)14-4-3-7-22(11-14)19(25)17-12-23-8-9-27-20(23)21-17/h5-6,8-10,12,14H,3-4,7,11H2,1-2H3
• InChIKey: TWUNQYCZDCPKCL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.674707
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.816069
• LogD (pH = 7.4): 2.8161004
• Log P: 2.8161008
• 摩尔折射率: 115.5616 cm^3
• 极化性: 39.102226 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.84
• LOG S: -3.93
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3