2-ethyl-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine

• ChemBase编号: 666594
• 分子式: C20H20F3N3OS
• 平均质量: 407.4525096
• 单一同位素质量: 407.12791794
• SMILES: c1(n2c(nc(c2)c2ccc(C(F)(F)F)cc2)sc1)C(=O)N1C(CC)CCCC1
• Canonical SMILES: CCC1CCCCN1C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H20F3N3OS/c1-2-15-5-3-4-10-25(15)18(27)17-12-28-19-24-16(11-26(17)19)13-6-8-14(9-7-13)20(21,22)23/h6-9,11-12,15H,2-5,10H2,1H3
• InChIKey: ZUJVPVBXBZAJKO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine
• IUPAC传统名: 2-ethyl-1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidine
• 别名: 3-[(2-ethyl-1-piperidinyl)carbonyl]-6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.7100368
• LogD (pH = 7.4): 4.7116117
• Log P: 4.711632
• 摩尔折射率: 114.0844 cm^3
• 极化性: 38.9479 Å^3
• 极化表面积: 37.61 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: 3
• 质子供体: 0
• Log P: 4.89
• LOG S: -6.86
• 极化表面积: 37.61 Å^2
• 可自由旋转的化学键: 2