N-methyl-5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide

• ChemBase ID: 665915
• Molecular Formular: C21H28N2O2
• Molecular Mass: 340.45922
• Monoisotopic Mass: 340.21507815
• SMILES: c1(oc(cc1)CN1CC(CCc2c(C)cccc2)CCC1)C(=O)NC
• Canonical SMILES: CNC(=O)c1ccc(o1)CN1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C21H28N2O2/c1-16-6-3-4-8-18(16)10-9-17-7-5-13-23(14-17)15-19-11-12-20(25-19)21(24)22-2/h3-4,6,8,11-12,17H,5,7,9-10,13-15H2,1-2H3,(H,22,24)
• InChIKey: QTNGYIXBYGVTRO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide
• IUPAC Traditional name: N-methyl-5-({3-[2-(2-methylphenyl)ethyl]piperidin-1-yl}methyl)furan-2-carboxamide
• Synonyms: N-methyl-5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}methyl)-2-furamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.807006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9839618
• LogD (pH = 7.4): 2.7544081
• Log P: 3.7209084
• Molar Refractivity: 101.796 cm^3
• Polarizability: 38.683968 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.58
• LOG S: -4.74
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6