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

• ChemBase编号: 693915
• 分子式: C20H18F3N3O2S
• 平均质量: 421.4360296
• 单一同位素质量: 421.10718249
• SMILES: c1(n2c(nc(c2)C)sc1)C(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: Cc1nc2n(c1)c(cs2)C(=O)N1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H18F3N3O2S/c1-12-9-26-16(11-29-19(26)24-12)18(28)25-7-3-5-14(10-25)17(27)13-4-2-6-15(8-13)20(21,22)23/h2,4,6,8-9,11,14H,3,5,7,10H2,1H3
• InChIKey: PYGBQACNWUAUQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.25385
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.99154
• LogD (pH = 7.4): 3.0035646
• Log P: 3.00372
• 摩尔折射率: 114.8719 cm^3
• 极化性: 37.748035 Å^3
• 极化表面积: 54.68 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: 0
• Log P: 3.53
• LOG S: -5.97
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3