1-{2-[3-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one

• ChemBase编号: 764837
• 分子式: C20H22N4O2
• 平均质量: 350.41428
• 单一同位素质量: 350.17427596
• SMILES: c1(nc2c([nH]1)ccc(c2)C)C1CN(C(=O)Cn2c(=O)cccc2)CCC1
• Canonical SMILES: Cc1ccc2c(c1)nc([nH]2)C1CCCN(C1)C(=O)Cn1ccccc1=O
• InChI: InChI=1S/C20H22N4O2/c1-14-7-8-16-17(11-14)22-20(21-16)15-5-4-10-23(12-15)19(26)13-24-9-3-2-6-18(24)25/h2-3,6-9,11,15H,4-5,10,12-13H2,1H3,(H,21,22)
• InChIKey: COVVBRODHZXAPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[3-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}-1,2-dihydropyridin-2-one
• IUPAC传统名: 1-{2-[3-(5-methyl-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyridin-2-one
• 别名: 1-{2-[3-(5-methyl-1H-benzimidazol-2-yl)piperidin-1-yl]-2-oxoethyl}pyridin-2(1H)-one

理论计算性质

JChem

• Acid pKa: 11.997845
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3102475
• LogD (pH = 7.4): 1.6986948
• Log P: 1.7072847
• 摩尔折射率: 100.6768 cm^3
• 极化性: 38.98032 Å^3
• 极化表面积: 69.3 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: 3
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.28
• 极化表面积: 70.99 Å^2
• 可自由旋转的化学键: 3