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

• ChemBase编号: 326821
• 分子式: C20H18F3N3O2S
• 平均质量: 421.4360296
• 单一同位素质量: 421.10718249
• SMILES: c1(n2c(nc1C)scc2)C(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1c(C)nc2n1ccs2
• InChI: InChI=1S/C20H18F3N3O2S/c1-12-16(26-8-9-29-19(26)24-12)18(28)25-7-3-5-14(11-25)17(27)13-4-2-6-15(10-13)20(21,22)23/h2,4,6,8-10,14H,3,5,7,11H2,1H3
• InChIKey: WBVIRMZSOVOPTN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.253843
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0028887
• LogD (pH = 7.4): 3.0037096
• Log P: 3.00372
• 摩尔折射率: 114.8719 cm^3
• 极化性: 37.745922 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: 3.63
• LOG S: -5.85
• 极化表面积: 54.68 Å^2
• 可自由旋转的化学键: 3