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

• ChemBase编号: 770279
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: c12nc([nH]c1CCCNC2=O)C1CCN(CC1)C1CCCCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1CCN(CC1)C1CCCCC1
• InChI: InChI=1S/C18H28N4O/c23-18-16-15(7-4-10-19-18)20-17(21-16)13-8-11-22(12-9-13)14-5-2-1-3-6-14/h13-14H,1-12H2,(H,19,23)(H,20,21)
• InChIKey: ZERZRLHKFHWYRK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.834799
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.4785558
• LogD (pH = 7.4): -0.47581035
• Log P: 1.5021317
• 摩尔折射率: 91.7392 cm^3
• 极化性: 35.026787 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: 1.96
• LOG S: -3.18
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 2