N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidine-1-carboxamide

• ChemBase ID: 503214
• Molecular Formular: C17H24N2O3
• Molecular Mass: 304.38406
• Monoisotopic Mass: 304.17869264
• SMILES: C(=O)(N1CCCCC1)NCC1Cc2c(OC1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)N1CCCCC1
• InChI: InChI=1S/C17H24N2O3/c1-21-15-6-5-14-9-13(12-22-16(14)10-15)11-18-17(20)19-7-3-2-4-8-19/h5-6,10,13H,2-4,7-9,11-12H2,1H3,(H,18,20)
• InChIKey: RKVHUMSGSKOGMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[(7-methoxy-3,4-dihydro-2H-1-benzopyran-3-yl)methyl]piperidine-1-carboxamide
• Synonyms: N-[(7-methoxy-3,4-dihydro-2H-chromen-3-yl)methyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.103371
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7883484
• LogD (pH = 7.4): 1.7883489
• Log P: 1.7883489
• Molar Refractivity: 84.9099 cm^3
• Polarizability: 32.82936 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.94
• LOG S: -3.93
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 3