1-(2-{[5-(3-methoxyphenyl)furan-2-yl]formamido}ethyl)piperidine-3-carboxamide

• ChemBase ID: 648729
• Molecular Formular: C20H25N3O4
• Molecular Mass: 371.4302
• Monoisotopic Mass: 371.1845063
• SMILES: o1c(C(=O)NCCN2CC(C(=O)N)CCC2)ccc1c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1ccc(o1)C(=O)NCCN1CCCC(C1)C(=O)N
• InChI: InChI=1S/C20H25N3O4/c1-26-16-6-2-4-14(12-16)17-7-8-18(27-17)20(25)22-9-11-23-10-3-5-15(13-23)19(21)24/h2,4,6-8,12,15H,3,5,9-11,13H2,1H3,(H2,21,24)(H,22,25)
• InChIKey: CUCPRBOVHHOXEW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-{[5-(3-methoxyphenyl)furan-2-yl]formamido}ethyl)piperidine-3-carboxamide
• IUPAC Traditional name: 1-(2-{[5-(3-methoxyphenyl)furan-2-yl]formamido}ethyl)piperidine-3-carboxamide
• Synonyms: 1-(2-{[5-(3-methoxyphenyl)-2-furoyl]amino}ethyl)piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.498189
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4379059
• LogD (pH = 7.4): 0.31645098
• Log P: 0.95808405
• Molar Refractivity: 101.9701 cm^3
• Polarizability: 40.242714 Å^3
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.75
• LOG S: -2.55
• Polar Surface Area: 97.8 Å^2
• Rotatable Bonds: 7