methyl 1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-2-carboxylate

• ChemBase编号: 446220
• 分子式: C19H18ClN3O3S
• 平均质量: 403.88252
• 单一同位素质量: 403.07574013
• SMILES: c1(n2c(nc(c2)c2cc(Cl)ccc2)sc1)C(=O)N1C(C(=O)OC)CCCC1
• Canonical SMILES: COC(=O)C1CCCCN1C(=O)c1csc2n1cc(n2)c1cccc(c1)Cl
• InChI: InChI=1S/C19H18ClN3O3S/c1-26-18(25)15-7-2-3-8-22(15)17(24)16-11-27-19-21-14(10-23(16)19)12-5-4-6-13(20)9-12/h4-6,9-11,15H,2-3,7-8H2,1H3
• InChIKey: XASJGLLWTNHYGM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-2-carboxylate
• IUPAC传统名: methyl 1-[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-2-carboxylate
• 别名: methyl 1-{[6-(3-chlorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-2-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3329983
• LogD (pH = 7.4): 3.3345447
• Log P: 3.3345644
• 摩尔折射率: 114.5717 cm^3
• 极化性: 40.598743 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: 3.9
• LOG S: -6.05
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3