N-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]-3-phenylpropanamide

• ChemBase ID: 361167
• Molecular Formular: C26H30N2O2
• Molecular Mass: 402.5286
• Monoisotopic Mass: 402.23072821
• SMILES: N1(CC(CNC(=O)CCc2ccccc2)CCC1)Cc1ccc(c2occc2)cc1
• Canonical SMILES: O=C(CCc1ccccc1)NCC1CCCN(C1)Cc1ccc(cc1)c1ccco1
• InChI: InChI=1S/C26H30N2O2/c29-26(15-12-21-6-2-1-3-7-21)27-18-23-8-4-16-28(20-23)19-22-10-13-24(14-11-22)25-9-5-17-30-25/h1-3,5-7,9-11,13-14,17,23H,4,8,12,15-16,18-20H2,(H,27,29)
• InChIKey: XCSFZCFDBGZDAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]-3-phenylpropanamide
• IUPAC Traditional name: N-[(1-{[4-(furan-2-yl)phenyl]methyl}piperidin-3-yl)methyl]-3-phenylpropanamide
• Synonyms: N-({1-[4-(2-furyl)benzyl]-3-piperidinyl}methyl)-3-phenylpropanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.144564
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2634633
• LogD (pH = 7.4): 2.8837771
• Log P: 4.433205
• Molar Refractivity: 120.9955 cm^3
• Polarizability: 48.22234 Å^3
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.76
• LOG S: -5.51
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 8