2-{[1-(2-methylpropyl)piperidin-2-yl]methyl}-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 788218
• 分子式: C17H28N4O
• 平均质量: 304.43042
• 单一同位素质量: 304.22631154
• SMILES: c12nc([nH]c1CCCNC2=O)CC1N(CC(C)C)CCCC1
• Canonical SMILES: CC(CN1CCCCC1Cc1nc2c([nH]1)CCCNC2=O)C
• InChI: InChI=1S/C17H28N4O/c1-12(2)11-21-9-4-3-6-13(21)10-15-19-14-7-5-8-18-17(22)16(14)20-15/h12-13H,3-11H2,1-2H3,(H,18,22)(H,19,20)
• InChIKey: ZDLCDBWTVOHKRC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.8327265
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4408149
• LogD (pH = 7.4): -0.23623896
• Log P: 1.5607438
• 摩尔折射率: 88.6835 cm^3
• 极化性: 33.913033 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: 2.32
• LOG S: -3.4
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 4