1-(4-{[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}phenyl)-2-phenylethane-1,2-dione

• ChemBase编号: 176085
• 分子式: C27H25N3O3
• 平均质量: 439.5057
• 单一同位素质量: 439.18959168
• SMILES: c1cccc(c1)C(=O)C(=O)c1ccc(cc1)CN1CCC(CC1)n1c2c([nH]c1=O)cccc2
• Canonical SMILES: O=C(C(=O)c1ccc(cc1)CN1CCC(CC1)n1c(=O)[nH]c2c1cccc2)c1ccccc1
• InChI: InChI=1S/C27H25N3O3/c31-25(20-6-2-1-3-7-20)26(32)21-12-10-19(11-13-21)18-29-16-14-22(15-17-29)30-24-9-5-4-8-23(24)28-27(30)33/h1-13,22H,14-18H2,(H,28,33)
• InChIKey: TUKMJZRJDWDVNZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}phenyl)-2-phenylethane-1,2-dione
• IUPAC传统名: 1-(4-{[4-(2-oxo-3H-1,3-benzodiazol-1-yl)piperidin-1-yl]methyl}phenyl)-2-phenylethane-1,2-dione
• 别名: 1-[4-[[4-(2,3-Dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl]methyl]phenyl]-2-phenyl-1,2-ethanedione; [4-[[4-(2,3-Dihydro-2-oxo-1H-benzimidazol-1-yl)-1-piperidinyl]methyl]phenyl]phenylethanedione; 1-(4-{[4-(2-Oxo-2,3-dihydro-1H-benzimidazol-1-yl)piperidin-1-yl]methyl}phenyl)-2-phenylethane-1,2-dione

登记号

• PubChem SID: 164231995
• PubChem CID: 21103194

理论计算性质

• Acid pKa: 12.898573
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.626473
• LogD (pH = 7.4): 4.197787
• Log P: 4.2131686
• 摩尔折射率: 129.1892 cm^3
• 极化性: 48.570236 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Yellow Solid

详细说明

Toronto Research Chemicals - O869995

Intermediate for the preparation of Akti-1/2.