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

• ChemBase编号: 696292
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c12nc([nH]c1CCCNC2=O)CCN1CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)CCc1[nH]c2c(n1)C(=O)NCCC2
• InChI: InChI=1S/C14H22N4O2/c19-10-3-2-7-18(9-10)8-5-12-16-11-4-1-6-15-14(20)13(11)17-12/h10,19H,1-9H2,(H,15,20)(H,16,17)
• InChIKey: ITDFVAZKXKRQIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: -0.5343701
• 摩尔折射率: 76.6306 cm^3
• 极化性: 29.038702 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
• Acid pKa: 9.833795
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.146471
• LogD (pH = 7.4): -1.3745733

Provided by Chembridge

• Log P: -0.46
• LOG S: -2.15
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 3