methyl 1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-4-carboxylate

• ChemBase编号: 515469
• 分子式: C19H18FN3O3S
• 平均质量: 387.4279232
• 单一同位素质量: 387.10529067
• SMILES: n12c(C(=O)N3CCC(C(=O)OC)CC3)csc1nc(c2)c1cc(F)ccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)C(=O)c1csc2n1cc(n2)c1cccc(c1)F
• InChI: InChI=1S/C19H18FN3O3S/c1-26-18(25)12-5-7-22(8-6-12)17(24)16-11-27-19-21-15(10-23(16)19)13-3-2-4-14(20)9-13/h2-4,9-12H,5-8H2,1H3
• InChIKey: ZOXBXUXVMLVGNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazole-3-carbonyl]piperidine-4-carboxylate
• 别名: methyl 1-{[6-(3-fluorophenyl)imidazo[2,1-b][1,3]thiazol-3-yl]carbonyl}-4-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4044585
• LogD (pH = 7.4): 2.4060068
• Log P: 2.4060266
• 摩尔折射率: 110.3933 cm^3
• 极化性: 38.40898 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: 1.96
• LOG S: -5.4
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3