1-(furan-2-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide

• ChemBase ID: 606858
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: [nH]1cc(c2c1cccc2)CCNC(=O)C1CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C21H25N3O2/c25-21(17-5-3-11-24(14-17)15-18-6-4-12-26-18)22-10-9-16-13-23-20-8-2-1-7-19(16)20/h1-2,4,6-8,12-13,17,23H,3,5,9-11,14-15H2,(H,22,25)
• InChIKey: ITJDGRISSAJPJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[2-(1H-indol-3-yl)ethyl]piperidine-3-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[2-(1H-indol-3-yl)ethyl]-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.484172
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.21249442
• LogD (pH = 7.4): 1.521362
• Log P: 2.732537
• Molar Refractivity: 102.3925 cm^3
• Polarizability: 40.580235 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: 2.33
• LOG S: -3.75
• Polar Surface Area: 61.27 Å^2
• Rotatable Bonds: 6