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

• ChemBase ID: 746458
• Molecular Formular: C24H30N2O2
• Molecular Mass: 378.5072
• Monoisotopic Mass: 378.23072821
• SMILES: N1(CC(CNC(=O)c2ccc(cc2)c2ccccc2)CCC1)C1CCOCC1
• Canonical SMILES: O=C(c1ccc(cc1)c1ccccc1)NCC1CCCN(C1)C1CCOCC1
• InChI: InChI=1S/C24H30N2O2/c27-24(22-10-8-21(9-11-22)20-6-2-1-3-7-20)25-17-19-5-4-14-26(18-19)23-12-15-28-16-13-23/h1-3,6-11,19,23H,4-5,12-18H2,(H,25,27)
• InChIKey: JZWONTFQZSJORR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}-4-phenylbenzamide
• IUPAC Traditional name: N-{[1-(oxan-4-yl)piperidin-3-yl]methyl}-4-phenylbenzamide
• Synonyms: N-{[1-(tetrahydro-2H-pyran-4-yl)-3-piperidinyl]methyl}-4-biphenylcarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.915759
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.24064296
• LogD (pH = 7.4): 0.88980615
• Log P: 3.1849372
• Molar Refractivity: 113.8151 cm^3
• Polarizability: 45.17129 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.8
• LOG S: -4.87
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5