1-{5-[(3-phenylpiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane

• ChemBase编号: 389576
• 分子式: C25H32N4OS
• 平均质量: 436.61278
• 单一同位素质量: 436.22968266
• SMILES: c1(c(n2c(n1)scc2)CN1CC(c2ccccc2)CCC1)C(=O)N1CCCCCCC1
• Canonical SMILES: O=C(c1nc2n(c1CN1CCCC(C1)c1ccccc1)ccs2)N1CCCCCCC1
• InChI: InChI=1S/C25H32N4OS/c30-24(28-14-7-2-1-3-8-15-28)23-22(29-16-17-31-25(29)26-23)19-27-13-9-12-21(18-27)20-10-5-4-6-11-20/h4-6,10-11,16-17,21H,1-3,7-9,12-15,18-19H2
• InChIKey: GGMBDMXTFTXZHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{5-[(3-phenylpiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• IUPAC传统名: 1-{5-[(3-phenylpiperidin-1-yl)methyl]imidazo[2,1-b][1,3]thiazole-6-carbonyl}azocane
• 别名: 6-(1-azocanylcarbonyl)-5-[(3-phenyl-1-piperidinyl)methyl]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): 1.912813
• LogD (pH = 7.4): 3.681667
• Log P: 4.427138
• 摩尔折射率: 138.485 cm^3
• 极化性: 48.333534 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: 4.66
• LOG S: -4.89
• 极化表面积: 40.85 Å^2
• 可自由旋转的化学键: 4