N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1-(oxan-4-yl)piperidine-3-carboxamide

• ChemBase ID: 574922
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: c1(oc(cc1)CNC(=O)C1CN(C2CCOCC2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CNC(=O)C1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C18H27N3O4/c1-19-18(23)16-5-4-15(25-16)11-20-17(22)13-3-2-8-21(12-13)14-6-9-24-10-7-14/h4-5,13-14H,2-3,6-12H2,1H3,(H,19,23)(H,20,22)
• InChIKey: PGYOOEGMYWWVPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• IUPAC Traditional name: N-{[5-(methylcarbamoyl)furan-2-yl]methyl}-1-(oxan-4-yl)piperidine-3-carboxamide
• Synonyms: N-({5-[(methylamino)carbonyl]-2-furyl}methyl)-1-(tetrahydro-2H-pyran-4-yl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.404643
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.8714077
• LogD (pH = 7.4): -2.8664455
• Log P: -0.42385563
• Molar Refractivity: 94.2665 cm^3
• Polarizability: 35.99213 Å^3
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.13
• LOG S: -2.71
• Polar Surface Area: 83.81 Å^2
• Rotatable Bonds: 5