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

• ChemBase ID: 448988
• Molecular Formular: C19H27N3O4
• Molecular Mass: 361.43538
• Monoisotopic Mass: 361.20015636
• SMILES: c12OCC(Cc1ccc(c2)OC)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: COc1ccc2c(c1)OCC(C2)CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H27N3O4/c1-25-16-3-2-15-8-13(12-26-17(15)9-16)10-21-19(24)14-4-6-22(7-5-14)11-18(20)23/h2-3,9,13-14H,4-8,10-12H2,1H3,(H2,20,23)(H,21,24)
• InChIKey: FXUOKEAPCOVCMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.361095
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.8540634
• LogD (pH = 7.4): -0.2896418
• Log P: -0.018157281
• Molar Refractivity: 97.9309 cm^3
• Polarizability: 38.1289 Å^3
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.15
• Polar Surface Area: 93.89 Å^2
• Rotatable Bonds: 6