2-[(4-hydroxy-1-methylpiperidin-4-yl)methyl]-7,7-dimethyl-1H,4H,5H,6H,7H,8H-imidazo[4,5-c]azepin-4-one

• ChemBase编号: 618902
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c12c([nH]c(n1)CC1(CCN(CC1)C)O)CC(CNC2=O)(C)C
• Canonical SMILES: CN1CCC(CC1)(O)Cc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-15(2)8-11-13(14(21)17-10-15)19-12(18-11)9-16(22)4-6-20(3)7-5-16/h22H,4-10H2,1-3H3,(H,17,21)(H,18,19)
• InChIKey: WILKHIDPFYSPGU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.6618805
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.099033
• LogD (pH = 7.4): -1.3484409
• Log P: -0.38065857
• 摩尔折射率: 85.6107 cm^3
• 极化性: 32.708458 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.23
• LOG S: -2.94
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 2