1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 423208
• 分子式: C20H20F3N3OS
• 平均质量: 407.4525096
• 单一同位素质量: 407.12791794
• SMILES: c12n(c(c(n1)C)CN1CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC1)ccs2
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)Cc1c(C)nc2n1ccs2
• InChI: InChI=1S/C20H20F3N3OS/c1-13-17(26-8-9-28-19(26)24-13)12-25-7-3-5-15(11-25)18(27)14-4-2-6-16(10-14)20(21,22)23/h2,4,6,8-10,15H,3,5,7,11-12H2,1H3
• InChIKey: DFLAFUREHOQTRD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.358322
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.8445071
• LogD (pH = 7.4): 3.3924305
• Log P: 3.6471245
• 摩尔折射率: 114.5428 cm^3
• 极化性: 38.143066 Å^3
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.42
• LOG S: -5.17
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 4