5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]furan-2-carboxamide

• ChemBase编号: 621740
• 分子式: C22H26N2O3
• 平均质量: 366.45344
• 单一同位素质量: 366.1943427
• SMILES: c1(C(=O)NC2CCN(c3cc(ccc3)C)CC2)oc(C#CC(O)(C)C)cc1
• Canonical SMILES: Cc1cccc(c1)N1CCC(CC1)NC(=O)c1ccc(o1)C#CC(O)(C)C
• InChI: InChI=1S/C22H26N2O3/c1-16-5-4-6-18(15-16)24-13-10-17(11-14-24)23-21(25)20-8-7-19(27-20)9-12-22(2,3)26/h4-8,15,17,26H,10-11,13-14H2,1-3H3,(H,23,25)
• InChIKey: LFPFQCQHAOVTCR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]furan-2-carboxamide
• IUPAC传统名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]furan-2-carboxamide
• 别名: 5-(3-hydroxy-3-methylbut-1-yn-1-yl)-N-[1-(3-methylphenyl)piperidin-4-yl]-2-furamide

理论计算性质

JChem

• Acid pKa: 13.494053
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.577197
• LogD (pH = 7.4): 2.857743
• Log P: 2.8628037
• 摩尔折射率: 104.7971 cm^3
• 极化性: 39.736935 Å^3
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.41
• LOG S: -4.78
• 极化表面积: 65.71 Å^2
• 可自由旋转的化学键: 5