(1-{6-[4-(trifluoromethyl)phenyl]imidazo[2,1-b][1,3]thiazole-3-carbonyl}piperidin-3-yl)methanol

• ChemBase编号: 500598
• 分子式: C19H18F3N3O2S
• 平均质量: 409.4253296
• 单一同位素质量: 409.10718249
• SMILES: n12c(C(=O)N3CC(CO)CCC3)csc1nc(c2)c1ccc(C(F)(F)F)cc1
• Canonical SMILES: OCC1CCCN(C1)C(=O)c1csc2n1cc(n2)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H18F3N3O2S/c20-19(21,22)14-5-3-13(4-6-14)15-9-25-16(11-28-18(25)23-15)17(27)24-7-1-2-12(8-24)10-26/h3-6,9,11-12,26H,1-2,7-8,10H2
• InChIKey: YSSFXRAKDBIDCN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.430612
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7407873
• LogD (pH = 7.4): 2.7423654
• Log P: 2.7423856
• 摩尔折射率: 111.4431 cm^3
• 极化性: 37.80429 Å^3
• 极化表面积: 57.84 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: 1
• Log P: 2.38
• LOG S: -6.18
• 极化表面积: 57.84 Å^2
• 可自由旋转的化学键: 3