4-[hydroxy(pyridin-2-yl)methyl]-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)piperidine-1-carboxamide

• ChemBase编号: 767761
• 分子式: C20H21N3O4
• 平均质量: 367.39844
• 单一同位素质量: 367.15320617
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Nc1cc2c(C(=O)OC2)cc1
• Canonical SMILES: O=C(N1CCC(CC1)C(c1ccccn1)O)Nc1ccc2c(c1)COC2=O
• InChI: InChI=1S/C20H21N3O4/c24-18(17-3-1-2-8-21-17)13-6-9-23(10-7-13)20(26)22-15-4-5-16-14(11-15)12-27-19(16)25/h1-5,8,11,13,18,24H,6-7,9-10,12H2,(H,22,26)
• InChIKey: MLXGZBYMKYPSOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[hydroxy(pyridin-2-yl)methyl]-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-[hydroxy(pyridin-2-yl)methyl]-N-(1-oxo-3H-2-benzofuran-5-yl)piperidine-1-carboxamide
• 别名: 4-[hydroxy(pyridin-2-yl)methyl]-N-(1-oxo-1,3-dihydro-2-benzofuran-5-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 12.538566
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.4089922
• LogD (pH = 7.4): 1.4576927
• Log P: 1.4583563
• 摩尔折射率: 100.1921 cm^3
• 极化性: 37.84763 Å^3
• 极化表面积: 91.76 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: 5
• 质子供体: 2
• Log P: -0.53
• LOG S: -1.44
• 极化表面积: 91.76 Å^2
• 可自由旋转的化学键: 3