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

• ChemBase编号: 570179
• 分子式: C22H30N4O
• 平均质量: 366.4998
• 单一同位素质量: 366.2419616
• SMILES: c12nc([nH]c1CC(CNC2=O)(C)C)C1CCN(CC1)CCc1ccccc1
• Canonical SMILES: O=C1NCC(Cc2c1nc([nH]2)C1CCN(CC1)CCc1ccccc1)(C)C
• InChI: InChI=1S/C22H30N4O/c1-22(2)14-18-19(21(27)23-15-22)25-20(24-18)17-9-12-26(13-10-17)11-8-16-6-4-3-5-7-16/h3-7,17H,8-15H2,1-2H3,(H,23,27)(H,24,25)
• InChIKey: HUUNVRVAARXJLB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.781998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.37529796
• LogD (pH = 7.4): 1.0974662
• Log P: 2.5489364
• 摩尔折射率: 108.9623 cm^3
• 极化性: 41.591072 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -4.56
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4