4-hydroxy-N-(2-methyl-1-benzofuran-7-yl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

• ChemBase编号: 823624
• 分子式: C21H23N3O3
• 平均质量: 365.42562
• 单一同位素质量: 365.17394161
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CC1)O)Nc1c2oc(cc2ccc1)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)Nc1cccc2c1oc(c2)C
• InChI: InChI=1S/C21H23N3O3/c1-14-6-7-18(22-13-14)21(26)8-10-24(11-9-21)20(25)23-17-5-3-4-16-12-15(2)27-19(16)17/h3-7,12-13,26H,8-11H2,1-2H3,(H,23,25)
• InChIKey: FDOIPXJWCGCLPY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(2-methyl-1-benzofuran-7-yl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-N-(2-methyl-1-benzofuran-7-yl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide
• 别名: 4-hydroxy-N-(2-methyl-1-benzofuran-7-yl)-4-(5-methylpyridin-2-yl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.466339
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2127578
• LogD (pH = 7.4): 2.3295798
• Log P: 2.3313482
• 摩尔折射率: 104.1207 cm^3
• 极化性: 40.196953 Å^3
• 极化表面积: 78.6 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: 4
• 质子供体: 2
• Log P: 2.13
• LOG S: -3.68
• 极化表面积: 78.6 Å^2
• 可自由旋转的化学键: 2