N-[2-(1H-indol-3-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide

• ChemBase编号: 840000
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(oc(C(=O)NCCc2c[nH]c3c2cccc3)cc1)C(N1CCCCC1)C
• Canonical SMILES: O=C(c1ccc(o1)C(N1CCCCC1)C)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H27N3O2/c1-16(25-13-5-2-6-14-25)20-9-10-21(27-20)22(26)23-12-11-17-15-24-19-8-4-3-7-18(17)19/h3-4,7-10,15-16,24H,2,5-6,11-14H2,1H3,(H,23,26)
• InChIKey: JPKZGNRCIOTWLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1H-indol-3-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC传统名: N-[2-(1H-indol-3-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• 别名: N-[2-(1H-indol-3-yl)ethyl]-5-(1-piperidin-1-ylethyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 13.899961
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.84733224
• LogD (pH = 7.4): 2.6149764
• Log P: 3.3480442
• 摩尔折射率: 107.8591 cm^3
• 极化性: 42.20906 Å^3
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 3.46
• LOG S: -4.82
• 极化表面积: 61.27 Å^2
• 可自由旋转的化学键: 6