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

• ChemBase编号: 580358
• 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)C1(CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)(c1ccccc1)c1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C21H28N4O/c1-20(2)13-16-17(18(26)22-14-20)24-19(23-16)21(9-11-25(3)12-10-21)15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,22,26)(H,23,24)
• InChIKey: HSAJHLYLUOZOMG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.321446
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.48543343
• LogD (pH = 7.4): 1.1892748
• Log P: 2.2972438
• 摩尔折射率: 114.6851 cm^3
• 极化性: 39.82051 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2
• 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: 2