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

• ChemBase编号: 553934
• 分子式: C16H22N4O2
• 平均质量: 302.37148
• 单一同位素质量: 302.17427596
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(C(=O)C2CC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nc2c([nH]1)CCCNC2=O)C1CC1
• InChI: InChI=1S/C16H22N4O2/c21-15-13-12(4-1-7-17-15)18-14(19-13)11-3-2-8-20(9-11)16(22)10-5-6-10/h10-11H,1-9H2,(H,17,21)(H,18,19)
• InChIKey: MOBQSGOOFHXFLC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 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
• Acid pKa: 9.044067
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.33423433
• LogD (pH = 7.4): 0.32722396
• Log P: 0.3357819
• 摩尔折射率: 82.2414 cm^3
• 极化性: 31.14272 Å^3

Provided by Chembridge

• 极化表面积: 78.09 Å^2
• 可自由旋转的化学键: 2
• 质子受体: 3
• 质子供体: 2
• Log P: -0.71
• LOG S: -2.11