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

• ChemBase编号: 559883
• 分子式: C16H26N4O2
• 平均质量: 306.40324
• 单一同位素质量: 306.20557609
• SMILES: c12c([nH]c(n1)CCN1CC(O)CCC1)CC(CNC2=O)(C)C
• Canonical SMILES: OC1CCCN(C1)CCc1nc2c([nH]1)CC(CNC2=O)(C)C
• InChI: InChI=1S/C16H26N4O2/c1-16(2)8-12-14(15(22)17-10-16)19-13(18-12)5-7-20-6-3-4-11(21)9-20/h11,21H,3-10H2,1-2H3,(H,17,22)(H,18,19)
• InChIKey: LGGPKDJLUSIPBY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.822011
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.402995
• LogD (pH = 7.4): -0.6310809
• Log P: 0.20758313
• 摩尔折射率: 85.5003 cm^3
• 极化性: 32.709007 Å^3
• 极化表面积: 81.25 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: 4
• 质子供体: 3
• Log P: 0.71
• LOG S: -2.04
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3