4-methoxy-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}benzamide

• ChemBase ID: 685386
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: c1(cc(C(=O)N)ccc1OC)c1ccc(C(N2CCCCC2)C)cc1
• Canonical SMILES: COc1ccc(cc1c1ccc(cc1)C(N1CCCCC1)C)C(=O)N
• InChI: InChI=1S/C21H26N2O2/c1-15(23-12-4-3-5-13-23)16-6-8-17(9-7-16)19-14-18(21(22)24)10-11-20(19)25-2/h6-11,14-15H,3-5,12-13H2,1-2H3,(H2,22,24)
• InChIKey: RFOHLYDWJLVYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}benzamide
• IUPAC Traditional name: 4-methoxy-3-{4-[1-(piperidin-1-yl)ethyl]phenyl}benzamide
• Synonyms: 6-methoxy-4'-(1-piperidin-1-ylethyl)biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.818803
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09358066
• LogD (pH = 7.4): 1.2111694
• Log P: 3.521778
• Molar Refractivity: 101.8393 cm^3
• Polarizability: 40.352753 Å^3
• Polar Surface Area: 55.56 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: 3.21
• LOG S: -4.41
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 5