1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine-3-carboxamide

• ChemBase编号: 623452
• 分子式: C19H17F3N4O2S
• 平均质量: 422.4240896
• 单一同位素质量: 422.10243146
• SMILES: n12c(C(=O)N3CC(C(=O)N)CCC3)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: NC(=O)C1CCCN(C1)C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N4O2S/c20-19(21,22)13-5-1-3-11(7-13)14-9-26-15(10-29-18(26)24-14)17(28)25-6-2-4-12(8-25)16(23)27/h1,3,5,7,9-10,12H,2,4,6,8H2,(H2,23,27)
• InChIKey: VUVXIXZBONZRFD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine-3-carboxamide
• 别名: 1-({6-[3-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazol-3-yl}carbonyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.753639
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3426545
• LogD (pH = 7.4): 2.344224
• Log P: 2.344244
• 摩尔折射率: 113.0497 cm^3
• 极化性: 38.43577 Å^3
• 极化表面积: 80.7 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: 4
• 质子供体: 1
• Log P: 2.51
• LOG S: -5.02
• 极化表面积: 80.7 Å^2
• 可自由旋转的化学键: 3