N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide

• ChemBase ID: 439073
• Molecular Formular: C18H28N2O3
• Molecular Mass: 320.42652
• Monoisotopic Mass: 320.20999277
• SMILES: C1(C(=O)NCC2CN(Cc3occc3)CCC2)(COC)CCC1
• Canonical SMILES: COCC1(CCC1)C(=O)NCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C18H28N2O3/c1-22-14-18(7-4-8-18)17(21)19-11-15-5-2-9-20(12-15)13-16-6-3-10-23-16/h3,6,10,15H,2,4-5,7-9,11-14H2,1H3,(H,19,21)
• InChIKey: OVNPRYSHPBICAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• IUPAC Traditional name: N-{[1-(furan-2-ylmethyl)piperidin-3-yl]methyl}-1-(methoxymethyl)cyclobutane-1-carboxamide
• Synonyms: N-{[1-(2-furylmethyl)piperidin-3-yl]methyl}-1-(methoxymethyl)cyclobutanecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.407114
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1184078
• LogD (pH = 7.4): 0.6492486
• Log P: 1.6498057
• Molar Refractivity: 89.5635 cm^3
• Polarizability: 34.946888 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.95
• LOG S: -2.35
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 7