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

• ChemBase编号: 662060
• 分子式: C16H24N4O2
• 平均质量: 304.38736
• 单一同位素质量: 304.18992603
• SMILES: c12nc([nH]c1CCCNC2=O)C1CCN(C(=O)C(C)C)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc2c([nH]1)CCCNC2=O)C(C)C
• InChI: InChI=1S/C16H24N4O2/c1-10(2)16(22)20-8-5-11(6-9-20)14-18-12-4-3-7-17-15(21)13(12)19-14/h10-11H,3-9H2,1-2H3,(H,17,21)(H,18,19)
• InChIKey: WHCLRMWSBRCIQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.071807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.64196855
• LogD (pH = 7.4): 0.6355635
• Log P: 0.64360034
• 摩尔折射率: 84.1976 cm^3
• 极化性: 31.860592 Å^3
• 极化表面积: 78.09 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: -0.38
• LOG S: -2.41
• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2