3-(2,5-difluorobenzoyl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine

• ChemBase编号: 331864
• 分子式: C19H17F2N3O2S
• 平均质量: 389.4189864
• 单一同位素质量: 389.10095424
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1CC(C(=O)c2c(ccc(c2)F)F)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)c1csc2n1cc(n2)C)F
• InChI: InChI=1S/C19H17F2N3O2S/c1-11-8-24-16(10-27-19(24)22-11)18(26)23-6-2-3-12(9-23)17(25)14-7-13(20)4-5-15(14)21/h4-5,7-8,10,12H,2-3,6,9H2,1H3
• InChIKey: SRUSBTMMMLESEJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2,5-difluorobenzoyl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine
• IUPAC传统名: 3-(2,5-difluorobenzoyl)-1-{6-methylimidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine
• 别名: (2,5-difluorophenyl){1-[(6-methylimidazo[2,1-b][1,3]thiazol-3-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.324618
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.399094
• LogD (pH = 7.4): 2.41112
• Log P: 2.4112754
• 摩尔折射率: 109.331 cm^3
• 极化性: 36.052486 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: 2.46
• LOG S: -4.97
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3