N-[(1-methylpiperidin-3-yl)methyl]-3-phenoxypropanamide

• ChemBase ID: 517026
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: C(=O)(NCC1CN(CCC1)C)CCOc1ccccc1
• Canonical SMILES: CN1CCCC(C1)CNC(=O)CCOc1ccccc1
• InChI: InChI=1S/C16H24N2O2/c1-18-10-5-6-14(13-18)12-17-16(19)9-11-20-15-7-3-2-4-8-15/h2-4,7-8,14H,5-6,9-13H2,1H3,(H,17,19)
• InChIKey: JLBIEBJTKJKYST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.66
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• H Acceptors: 3
• H Donor: 1
• Log P: 1.69

JChem

• Molar Refractivity: 80.1944 cm^3
• Polarizability: 31.427097 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 15.893634
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6911125
• LogD (pH = 7.4): -0.06891875
• Log P: 1.4762677