4-(4-fluorophenyl)-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridine

• ChemBase编号: 816607
• 分子式: C23H25FN4OS
• 平均质量: 424.5342032
• 单一同位素质量: 424.17331066
• SMILES: c1(c(n2c(n1)scc2)CN1CC=C(c2ccc(cc2)F)CC1)C(=O)N1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H25FN4OS/c24-19-6-4-17(5-7-19)18-8-12-26(13-9-18)16-20-21(25-23-28(20)14-15-30-23)22(29)27-10-2-1-3-11-27/h4-8,14-15H,1-3,9-13,16H2
• InChIKey: BPTVVQKAYVDFQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 4-(4-fluorophenyl)-1-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-3,6-dihydro-2H-pyridine
• 别名: 5-{[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]methyl}-6-(1-piperidinylcarbonyl)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): 2.0673044
• LogD (pH = 7.4): 3.3697324
• Log P: 3.49181
• 摩尔折射率: 130.2724 cm^3
• 极化性: 44.231373 Å^3
• 极化表面积: 40.85 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: 3.44
• LOG S: -5.13
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4