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

• ChemBase编号: 413649
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: c12c([nH]c(n1)CCN1C(CO)CCCC1)CC(CNC2=O)(C)C
• Canonical SMILES: OCC1CCCCN1CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C17H28N4O2/c1-17(2)9-13-15(16(23)18-11-17)20-14(19-13)6-8-21-7-4-3-5-12(21)10-22/h12,22H,3-11H2,1-2H3,(H,18,23)(H,19,20)
• InChIKey: FGMJJAMHGUAAPH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.823116
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1716874
• LogD (pH = 7.4): -0.43742588
• Log P: 0.5967585
• 摩尔折射率: 90.1013 cm^3
• 极化性: 34.545822 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 1.33
• LOG S: -2.67
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 4