N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide

• ChemBase ID: 645123
• Molecular Formular: C21H26N2O3
• Molecular Mass: 354.44274
• Monoisotopic Mass: 354.1943427
• SMILES: C1(C(=O)NCc2cc3c(OCCC3)cc2)CN(Cc2occc2)CCC1
• Canonical SMILES: O=C(C1CCCN(C1)Cc1ccco1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C21H26N2O3/c24-21(18-4-1-9-23(14-18)15-19-6-3-10-25-19)22-13-16-7-8-20-17(12-16)5-2-11-26-20/h3,6-8,10,12,18H,1-2,4-5,9,11,13-15H2,(H,22,24)
• InChIKey: HLYBCJALHSVDBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• IUPAC Traditional name: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(furan-2-ylmethyl)piperidine-3-carboxamide
• Synonyms: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-(2-furylmethyl)-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.147421
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.29445547
• LogD (pH = 7.4): 1.432807
• Log P: 2.6718998
• Molar Refractivity: 100.9248 cm^3
• Polarizability: 38.913353 Å^3
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.67
• LOG S: -4.07
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5