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

• ChemBase编号: 600231
• 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)C1CCN(Cc2ccccc2)CC1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1CCN(CC1)Cc1ccccc1)(C)C
• InChI: InChI=1S/C21H28N4O/c1-21(2)12-17-18(20(26)22-14-21)24-19(23-17)16-8-10-25(11-9-16)13-15-6-4-3-5-7-15/h3-7,16H,8-14H2,1-2H3,(H,22,26)(H,23,24)
• InChIKey: BGURLPJUNQGJGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzylpiperidin-4-yl)-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1-benzylpiperidin-4-yl)-7,7-dimethyl-1H,5H,6H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-benzylpiperidin-4-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: 9.776283
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.5449575
• LogD (pH = 7.4): 1.0673009
• Log P: 2.325029
• 摩尔折射率: 104.2073 cm^3
• 极化性: 39.82298 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: 3.01
• LOG S: -4.34
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3