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

• ChemBase ID: 771127
• Molecular Formular: C17H26N2O2
• Molecular Mass: 290.40054
• Monoisotopic Mass: 290.19942808
• SMILES: N1(CC(CNC(=O)CCc2cc(OC)ccc2)CCC1)C
• Canonical SMILES: COc1cccc(c1)CCC(=O)NCC1CCCN(C1)C
• InChI: InChI=1S/C17H26N2O2/c1-19-10-4-6-15(13-19)12-18-17(20)9-8-14-5-3-7-16(11-14)21-2/h3,5,7,11,15H,4,6,8-10,12-13H2,1-2H3,(H,18,20)
• InChIKey: MSZBDEMVPJLZLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]propanamide
• IUPAC Traditional name: 3-(3-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]propanamide
• Synonyms: 3-(3-methoxyphenyl)-N-[(1-methylpiperidin-3-yl)methyl]propanamide

CALCULATED PROPERTIES

JChem

• Log P: 1.8435886
• Molar Refractivity: 85.319 cm^3
• Polarizability: 33.26757 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.944515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3237917
• LogD (pH = 7.4): 0.29840216

供应商提供(Chembridge)

• Log P: 1.82
• LOG S: -2.87
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1