2-(1-benzylpiperidin-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 546129
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1CCCN(C1)Cc1ccccc1)(C)C
• InChI: InChI=1S/C21H28N4O/c1-21(2)11-17-18(20(26)22-14-21)24-19(23-17)16-9-6-10-25(13-16)12-15-7-4-3-5-8-15/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: BCDAFAMMWSSXPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzylpiperidin-3-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1-benzylpiperidin-3-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-benzylpiperidin-3-yl)-7,7-dimethyl-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.676002
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.4384167
• LogD (pH = 7.4): 1.1228881
• Log P: 2.424441
• 摩尔折射率: 104.0533 cm^3
• 极化性: 39.822613 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.16
• LOG S: -4.47
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3