3-(2-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]benzamide

• ChemBase ID: 774377
• Molecular Formular: C21H26N2O2
• Molecular Mass: 338.44334
• Monoisotopic Mass: 338.19942808
• SMILES: C(=O)(c1cc(c2c(OC)cccc2)ccc1)NCC1CN(CCC1)C
• Canonical SMILES: COc1ccccc1c1cccc(c1)C(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C21H26N2O2/c1-23-12-6-7-16(15-23)14-22-21(24)18-9-5-8-17(13-18)19-10-3-4-11-20(19)25-2/h3-5,8-11,13,16H,6-7,12,14-15H2,1-2H3,(H,22,24)
• InChIKey: FFZYDWPIVXOHLG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• IUPAC Traditional name: 3-(2-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]benzamide
• Synonyms: 2'-methoxy-N-[(1-methylpiperidin-3-yl)methyl]biphenyl-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.026408
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.0864147
• LogD (pH = 7.4): 1.5471679
• Log P: 3.0660799
• Molar Refractivity: 101.8028 cm^3
• Polarizability: 40.35813 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: 3.11
• LOG S: -4.32
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 5