N-{[1-(furan-3-ylmethyl)piperidin-3-yl]methyl}-4-phenylbenzamide

• ChemBase ID: 650874
• Molecular Formular: C24H26N2O2
• Molecular Mass: 374.47544
• Monoisotopic Mass: 374.19942808
• SMILES: C(=O)(NCC1CN(Cc2cocc2)CCC1)c1ccc(cc1)c1ccccc1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)Cc1cocc1
• InChI: InChI=1S/C24H26N2O2/c27-24(23-10-8-22(9-11-23)21-6-2-1-3-7-21)25-15-19-5-4-13-26(16-19)17-20-12-14-28-18-20/h1-3,6-12,14,18-19H,4-5,13,15-17H2,(H,25,27)
• InChIKey: SRDWQUPMKLKIEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(furan-3-ylmethyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC Traditional name: N-{[1-(furan-3-ylmethyl)piperidin-3-yl]methyl}-4-phenylbenzamide
• Synonyms: N-{[1-(3-furylmethyl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915756
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3712081
• LogD (pH = 7.4): 3.142995
• Log P: 4.08847
• Molar Refractivity: 112.4656 cm^3
• Polarizability: 44.295574 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: 4.39
• LOG S: -4.8
• Polar Surface Area: 45.48 Å^2
• Rotatable Bonds: 6