1-methyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-1H,2H,3H-imidazo[4,5-c]pyridin-2-one

• ChemBase编号: 427842
• 分子式: C14H18N4O2
• 平均质量: 274.31832
• 单一同位素质量: 274.14297584
• SMILES: n1(c(=O)n(c2c1cncc2)C)CC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)Cn1c(=O)n(c2c1cncc2)C
• InChI: InChI=1S/C14H18N4O2/c1-16-11-5-6-15-9-12(11)18(14(16)20)10-13(19)17-7-3-2-4-8-17/h5-6,9H,2-4,7-8,10H2,1H3
• InChIKey: CSBDXQORVFESSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]-1H,2H,3H-imidazo[4,5-c]pyridin-2-one
• IUPAC传统名: 1-methyl-3-[2-oxo-2-(piperidin-1-yl)ethyl]imidazo[4,5-c]pyridin-2-one
• 别名: 1-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-1,3-dihydro-2H-imidazo[4,5-c]pyridin-2-one

理论计算性质

JChem

• Acid pKa: 15.231135
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.021625882
• LogD (pH = 7.4): -0.01360873
• Log P: -0.01350532
• 摩尔折射率: 73.9119 cm^3
• 极化性: 28.107315 Å^3
• 极化表面积: 56.75 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: 3
• 质子供体: 0
• Log P: 1.05
• LOG S: -2.1
• 极化表面积: 60.13 Å^2
• 可自由旋转的化学键: 2