N-({1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase ID: 679619
• Molecular Formular: C21H23ClN2O3
• Molecular Mass: 386.87192
• Monoisotopic Mass: 386.13972029
• SMILES: C1(=Cc2c(OC1)ccc(c2)Cl)CN1CC(CNC(=O)c2occc2)CCC1
• Canonical SMILES: Clc1ccc2c(c1)C=C(CO2)CN1CCCC(C1)CNC(=O)c1ccco1
• InChI: InChI=1S/C21H23ClN2O3/c22-18-5-6-19-17(10-18)9-16(14-27-19)13-24-7-1-3-15(12-24)11-23-21(25)20-4-2-8-26-20/h2,4-6,8-10,15H,1,3,7,11-14H2,(H,23,25)
• InChIKey: LEUKBHSMILAKJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-({1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-({1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}methyl)furan-2-carboxamide
• Synonyms: N-({1-[(6-chloro-2H-chromen-3-yl)methyl]piperidin-3-yl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.025767
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37450802
• LogD (pH = 7.4): 2.1441598
• Log P: 2.898702
• Molar Refractivity: 106.5889 cm^3
• Polarizability: 40.49159 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: 4.06
• LOG S: -5.49
• Polar Surface Area: 54.71 Å^2
• Rotatable Bonds: 5