N-(1H-indol-5-ylmethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 754328
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(oc(C(=O)NCc2cc3c([nH]cc3)cc2)cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCc1ccc2c(c1)cc[nH]2
• InChI: InChI=1S/C21H25N3O2/c1-15(24-11-3-2-4-12-24)19-7-8-20(26-19)21(25)23-14-16-5-6-18-17(13-16)9-10-22-18/h5-10,13,15,22H,2-4,11-12,14H2,1H3,(H,23,25)
• InChIKey: PBUAQFRSZZMGQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1H-indol-5-ylmethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-(1H-indol-5-ylmethyl)-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-(1H-indol-5-ylmethyl)-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.860334
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.5591522
• LogD (pH = 7.4): 2.3267515
• Log P: 3.059383
• 摩尔折射率: 103.1041 cm^3
• 极化性: 40.36166 Å^3
• 极化表面积: 61.27 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: 3.01
• LOG S: -4.33
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 5