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

• ChemBase ID: 840000
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(1H-indol-3-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• IUPAC Traditional name: N-[2-(1H-indol-3-yl)ethyl]-5-[1-(piperidin-1-yl)ethyl]furan-2-carboxamide
• Synonyms: N-[2-(1H-indol-3-yl)ethyl]-5-(1-piperidin-1-ylethyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.899961
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.84733224
• LogD (pH = 7.4): 2.6149764
• Log P: 3.3480442
• Molar Refractivity: 107.8591 cm^3
• Polarizability: 42.20906 Å^3
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.46
• LOG S: -4.82
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 6