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

• ChemBase编号: 538586
• 分子式: C15H24N4O
• 平均质量: 276.37726
• 单一同位素质量: 276.19501141
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(CCC1)CCC
• Canonical SMILES: CCCN1CCCC(C1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H24N4O/c1-2-8-19-9-4-5-11(10-19)14-17-12-6-3-7-16-15(20)13(12)18-14/h11H,2-10H2,1H3,(H,16,20)(H,17,18)
• InChIKey: OTJILPAKOHHGHX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.686895
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0116236
• LogD (pH = 7.4): -0.4347154
• Log P: 0.8526659
• 摩尔折射率: 79.8436 cm^3
• 极化性: 30.232912 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: 1.4
• LOG S: -2.41
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3