3-{2-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one

• ChemBase编号: 735423
• 分子式: C26H27FN4O2
• 平均质量: 446.5165832
• 单一同位素质量: 446.21180434
• SMILES: c1(nc2c(n1C1CCN(C(=O)CC3NC(=O)c4c3cccc4)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: Fc1ccc2c(c1)nc(n2C1CCN(CC1)C(=O)CC1NC(=O)c2c1cccc2)C1CCC1
• InChI: InChI=1S/C26H27FN4O2/c27-17-8-9-23-22(14-17)28-25(16-4-3-5-16)31(23)18-10-12-30(13-11-18)24(32)15-21-19-6-1-2-7-20(19)26(33)29-21/h1-2,6-9,14,16,18,21H,3-5,10-13,15H2,(H,29,33)
• InChIKey: HRWNHIUYHJUCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2-cyclobutyl-5-fluoro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydro-1H-isoindol-1-one
• IUPAC传统名: 3-{2-[4-(2-cyclobutyl-5-fluoro-1,3-benzodiazol-1-yl)piperidin-1-yl]-2-oxoethyl}-2,3-dihydroisoindol-1-one
• 别名: 3-{2-[4-(2-cyclobutyl-5-fluoro-1H-benzimidazol-1-yl)-1-piperidinyl]-2-oxoethyl}-1-isoindolinone

理论计算性质

JChem

• LogD (pH = 7.4): 3.0121093
• Log P: 3.0239103
• 摩尔折射率: 122.643 cm^3
• 极化性: 47.758938 Å^3
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 14.245738
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.543921

Provided by Chembridge

• Log P: 2.96
• LOG S: -6.76
• 极化表面积: 67.23 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 1