2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 859383
• 分子式: C26H24FN5O2S
• 平均质量: 489.5644632
• 单一同位素质量: 489.16347425
• SMILES: c1(nc2c(n1C1CCN(Cc3n4c(nc3C)scc4)CC1)ccc(c2)F)c1cc2c(OCO2)cc1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)Cc1c(C)nc2n1ccs2)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C26H24FN5O2S/c1-16-22(31-10-11-35-26(31)28-16)14-30-8-6-19(7-9-30)32-21-4-3-18(27)13-20(21)29-25(32)17-2-5-23-24(12-17)34-15-33-23/h2-5,10-13,19H,6-9,14-15H2,1H3
• InChIKey: AOFITXJHRGONSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-(2H-1,3-benzodioxol-5-yl)-5-fluoro-1-[1-({6-methylimidazo[2,1-b][1,3]thiazol-5-yl}methyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-(1,3-benzodioxol-5-yl)-5-fluoro-1-{1-[(6-methylimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-piperidinyl}-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1004682
• LogD (pH = 7.4): 2.9801252
• Log P: 3.896541
• 摩尔折射率: 152.9372 cm^3
• 极化性: 51.78852 Å^3
• 极化表面积: 56.82 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: 7
• 质子供体: 0
• Log P: 4.58
• LOG S: -4.47
• 极化表面积: 56.82 Å^2
• 可自由旋转的化学键: 4