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

• ChemBase编号: 683989
• 分子式: C19H18F3N3O2S
• 平均质量: 409.4253296
• 单一同位素质量: 409.10718249
• SMILES: n12c(C(=O)N3CC(OC)CCC3)csc1nc(c2)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: COC1CCCN(C1)C(=O)c1csc2n1cc(n2)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2S/c1-27-14-6-3-7-24(9-14)17(26)16-11-28-18-23-15(10-25(16)18)12-4-2-5-13(8-12)19(20,21)22/h2,4-5,8,10-11,14H,3,6-7,9H2,1H3
• InChIKey: TZJKWDOCOBUDGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3391685
• LogD (pH = 7.4): 3.3407373
• Log P: 3.3407576
• 摩尔折射率: 111.2543 cm^3
• 极化性: 37.872787 Å^3
• 极化表面积: 46.84 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: 3.4
• LOG S: -5.71
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 2