1-[1-(5-methoxy-4-oxo-1,4-dihydropyridine-2-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase编号: 637101
• 分子式: C19H20N4O4
• 平均质量: 368.3865
• 单一同位素质量: 368.14845514
• SMILES: c1(=O)n(c2c([nH]1)cccc2)C1CCN(C(=O)c2cc(=O)c(c[nH]2)OC)CC1
• Canonical SMILES: COc1c[nH]c(cc1=O)C(=O)N1CCC(CC1)n1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H20N4O4/c1-27-17-11-20-14(10-16(17)24)18(25)22-8-6-12(7-9-22)23-15-5-3-2-4-13(15)21-19(23)26/h2-5,10-12H,6-9H2,1H3,(H,20,24)(H,21,26)
• InChIKey: WZTVNUPRAQMKNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methoxy-4-oxo-1,4-dihydropyridine-2-carbonyl)piperidin-4-yl]-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC传统名: 1-[1-(5-methoxy-4-oxo-1H-pyridine-2-carbonyl)piperidin-4-yl]-3H-1,3-benzodiazol-2-one
• 别名: 1-{1-[(5-methoxy-4-oxo-1,4-dihydropyridin-2-yl)carbonyl]piperidin-4-yl}-1,3-dihydro-2H-benzimidazol-2-one

理论计算性质

JChem

• Acid pKa: 9.248457
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.4347617
• LogD (pH = 7.4): 0.42901638
• Log P: 0.43483612
• 摩尔折射率: 101.8296 cm^3
• 极化性: 37.08478 Å^3
• 极化表面积: 90.98 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: 2
• Log P: -0.75
• LOG S: -2.56
• 极化表面积: 100.19 Å^2
• 可自由旋转的化学键: 3