N-[3-(furan-2-yl)phenyl]-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperidine-4-carboxamide

• ChemBase ID: 594396
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: N1(C(=O)CN(Cc2ccncc2)C)CCC(C(=O)Nc2cc(c3occc3)ccc2)CC1
• Canonical SMILES: CN(CC(=O)N1CCC(CC1)C(=O)Nc1cccc(c1)c1ccco1)Cc1ccncc1
• InChI: InChI=1S/C25H28N4O3/c1-28(17-19-7-11-26-12-8-19)18-24(30)29-13-9-20(10-14-29)25(31)27-22-5-2-4-21(16-22)23-6-3-15-32-23/h2-8,11-12,15-16,20H,9-10,13-14,17-18H2,1H3,(H,27,31)
• InChIKey: HFYGPQAFSSVVQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(furan-2-yl)phenyl]-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperidine-4-carboxamide
• IUPAC Traditional name: N-[3-(furan-2-yl)phenyl]-1-{2-[methyl(pyridin-4-ylmethyl)amino]acetyl}piperidine-4-carboxamide
• Synonyms: N-[3-(2-furyl)phenyl]-1-[N-methyl-N-(4-pyridinylmethyl)glycyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.778108
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6587374
• LogD (pH = 7.4): 1.9212822
• Log P: 2.0302474
• Molar Refractivity: 124.3303 cm^3
• Polarizability: 48.457138 Å^3
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.13
• LOG S: -3.89
• Polar Surface Area: 78.68 Å^2
• Rotatable Bonds: 7