N-[(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase ID: 568679
• Molecular Formular: C22H24N2O2S
• Molecular Mass: 380.50316
• Monoisotopic Mass: 380.15584902
• SMILES: C(=O)(c1sccc1)NCC1CN(Cc2cc(c3occc3)ccc2)CCC1
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1cccc(c1)c1ccco1
• InChI: InChI=1S/C22H24N2O2S/c25-22(21-9-4-12-27-21)23-14-18-6-2-10-24(16-18)15-17-5-1-7-19(13-17)20-8-3-11-26-20/h1,3-5,7-9,11-13,18H,2,6,10,14-16H2,(H,23,25)
• InChIKey: JKJQLBPZYVXYLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC Traditional name: N-[(1-{[3-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• Synonyms: N-({1-[3-(2-furyl)benzyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.156064
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8983831
• LogD (pH = 7.4): 2.6047301
• Log P: 3.9213524
• Molar Refractivity: 109.233 cm^3
• Polarizability: 42.92792 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: 4.44
• LOG S: -5.32
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6