1-(furan-2-ylmethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidine-4-carboxamide

• ChemBase ID: 500310
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: O1c2c(CC(C1)CNC(=O)C1CCN(Cc3occc3)CC1)cccc2OC
• Canonical SMILES: COc1cccc2c1OCC(C2)CNC(=O)C1CCN(CC1)Cc1ccco1
• InChI: InChI=1S/C22H28N2O4/c1-26-20-6-2-4-18-12-16(15-28-21(18)20)13-23-22(25)17-7-9-24(10-8-17)14-19-5-3-11-27-19/h2-6,11,16-17H,7-10,12-15H2,1H3,(H,23,25)
• InChIKey: XZEWLLMWJREENF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(furan-2-ylmethyl)-N-[(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidine-4-carboxamide
• Synonyms: 1-(2-furylmethyl)-N-[(8-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]piperidine-4-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.203085
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.63585955
• LogD (pH = 7.4): 1.1349982
• Log P: 2.0955217
• Molar Refractivity: 107.0276 cm^3
• Polarizability: 41.517918 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.3
• LOG S: -3.97
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 6