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

• ChemBase编号: 678304
• 分子式: C15H24N4O2
• 平均质量: 292.37666
• 单一同位素质量: 292.18992603
• SMILES: c12nc([nH]c1CCCNC2=O)C1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C15H24N4O2/c1-21-10-9-19-7-4-11(5-8-19)14-17-12-3-2-6-16-15(20)13(12)18-14/h11H,2-10H2,1H3,(H,16,20)(H,17,18)
• InChIKey: URAYFWMTBIOOAS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.784135
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.8278363
• LogD (pH = 7.4): -1.0932052
• Log P: -0.059569117
• 摩尔折射率: 81.7685 cm^3
• 极化性: 30.943886 Å^3
• 极化表面积: 70.25 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: 2
• Log P: 0.23
• LOG S: -2.84
• 极化表面积: 70.25 Å^2
• 可自由旋转的化学键: 4