6-{[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

• ChemBase编号: 562612
• 分子式: C19H20N4O3
• 平均质量: 352.3871
• 单一同位素质量: 352.15354052
• SMILES: c1(c(=O)[nH]c(cc1)CN1CCC(c2nc3c(o2)cccc3)CC1)C(=O)N
• Canonical SMILES: NC(=O)c1ccc([nH]c1=O)CN1CCC(CC1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C19H20N4O3/c20-17(24)14-6-5-13(21-18(14)25)11-23-9-7-12(8-10-23)19-22-15-3-1-2-4-16(15)26-19/h1-6,12H,7-11H2,(H2,20,24)(H,21,25)
• InChIKey: GEHFBTODUGVJTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide
• IUPAC传统名: 6-{[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-2-oxo-1H-pyridine-3-carboxamide
• 别名: 6-{[4-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-2-oxo-1,2-dihydropyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.171411
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.6885777
• LogD (pH = 7.4): -0.014615017
• Log P: 0.40045816
• 摩尔折射率: 97.9334 cm^3
• 极化性: 37.84897 Å^3
• 极化表面积: 101.46 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.24
• LOG S: -3.28
• 极化表面积: 105.22 Å^2
• 可自由旋转的化学键: 4