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

• ChemBase编号: 730806
• 分子式: C14H22N4O2
• 平均质量: 278.35008
• 单一同位素质量: 278.17427596
• SMILES: c12nc([nH]c1CCCNC2=O)C1CN(CCC1)CCO
• Canonical SMILES: OCCN1CCCC(C1)c1nc2c([nH]1)CCCNC2=O
• InChI: InChI=1S/C14H22N4O2/c19-8-7-18-6-2-3-10(9-18)13-16-11-4-1-5-15-14(20)12(11)17-13/h10,19H,1-9H2,(H,15,20)(H,16,17)
• InChIKey: LSKVIZCGAXUNBC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.678865
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0940342
• LogD (pH = 7.4): -1.3223642
• Log P: -0.5021803
• 摩尔折射率: 76.8633 cm^3
• 极化性: 29.038187 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: -0.24
• LOG S: -2.34
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 3