2-(1-benzylpiperidin-3-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 599537
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(Cc2ccccc2)CCC1
• Canonical SMILES: O=C1NCCCc2c1nc([nH]2)C1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O/c24-19-17-16(9-4-10-20-19)21-18(22-17)15-8-5-11-23(13-15)12-14-6-2-1-3-7-14/h1-3,6-7,15H,4-5,8-13H2,(H,20,24)(H,21,22)
• InChIKey: DJJQWGWZVMMDKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-benzylpiperidin-3-yl)-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• IUPAC传统名: 2-(1-benzylpiperidin-3-yl)-1H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one
• 别名: 2-(1-benzylpiperidin-3-yl)-5,6,7,8-tetrahydroimidazo[4,5-c]azepin-4(1H)-one

理论计算性质

JChem

• Acid pKa: 9.687542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.1816647
• LogD (pH = 7.4): 0.37936538
• Log P: 1.6820495
• 摩尔折射率: 95.1836 cm^3
• 极化性: 36.137573 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.12
• LOG S: -3.38
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3