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

• ChemBase编号: 704704
• 分子式: C23H28FN5OS
• 平均质量: 441.5647232
• 单一同位素质量: 441.19985976
• SMILES: c1(c(n2c(n1)scc2)CN1CCN(c2ccc(cc2)F)CCC1)C(=O)N1CCCCC1
• Canonical SMILES: Fc1ccc(cc1)N1CCCN(CC1)Cc1c(nc2n1ccs2)C(=O)N1CCCCC1
• InChI: InChI=1S/C23H28FN5OS/c24-18-5-7-19(8-6-18)27-12-4-9-26(13-14-27)17-20-21(25-23-29(20)15-16-31-23)22(30)28-10-2-1-3-11-28/h5-8,15-16H,1-4,9-14,17H2
• InChIKey: UVLBBEBEOKWYOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-fluorophenyl)-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-diazepane
• IUPAC传统名: 1-(4-fluorophenyl)-4-{[6-(piperidine-1-carbonyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl}-1,4-diazepane
• 别名: 5-{[4-(4-fluorophenyl)-1,4-diazepan-1-yl]methyl}-6-(1-piperidinylcarbonyl)imidazo[2,1-b][1,3]thiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2795817
• LogD (pH = 7.4): 2.8513587
• Log P: 3.129759
• 摩尔折射率: 134.2048 cm^3
• 极化性: 45.560047 Å^3
• 极化表面积: 44.09 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: 3.01
• LOG S: -4.5
• 极化表面积: 44.09 Å^2
• 可自由旋转的化学键: 4