5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide

• ChemBase编号: 4819
• 分子式: C19H21N3O3
• 平均质量: 339.38834
• 单一同位素质量: 339.15829155
• SMILES: c1(ccc(CO)cc1NC(=O)c1ccc(C#N)o1)N1CCC(CC1)C
• Canonical SMILES: OCc1ccc(c(c1)NC(=O)c1ccc(o1)C#N)N1CCC(CC1)C
• InChI: InChI=1S/C19H21N3O3/c1-13-6-8-22(9-7-13)17-4-2-14(12-23)10-16(17)21-19(24)18-5-3-15(11-20)25-18/h2-5,10,13,23H,6-9,12H2,1H3,(H,21,24)
• InChIKey: NNPCFFIJVKYGHR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
• IUPAC传统名: 5-cyano-N-[5-(hydroxymethyl)-2-(4-methylpiperidin-1-yl)phenyl]furan-2-carboxamide
• 别名: 5-CYANO-FURAN-2-CARBOXYLIC ACID [5-HYDROXYMETHYL-2-(4-METHYL-PIPERIDIN-1-YL)-PHENYL]-AMIDE

登记号

• PubChem SID: 160968251; 99443638
• PubChem CID: 9884318

理论计算性质

JChem

• Acid pKa: 10.00544
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.3664284
• LogD (pH = 7.4): 2.3783324
• Log P: 2.3795538
• 摩尔折射率: 97.5166 cm^3
• 极化性: 35.578587 Å^3
• 极化表面积: 89.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 3.01
• LOG S: -2.96
• 溶解度: 3.74e-01 g/l

详细说明

DrugBank - DB07167

Drug information: experimental