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

• ChemBase ID: 606684
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(CC(CNC(=O)CCOc2ccccc2)CC1)C
• Canonical SMILES: CN1CCC(C1)CNC(=O)CCOc1ccccc1
• InChI: InChI=1S/C15H22N2O2/c1-17-9-7-13(12-17)11-16-15(18)8-10-19-14-5-3-2-4-6-14/h2-6,13H,7-12H2,1H3,(H,16,18)
• InChIKey: QFPOATFZKJGJND-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.845697
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.1953301
• LogD (pH = 7.4): -0.62783474
• Log P: 1.031699
• Molar Refractivity: 75.5934 cm^3
• Polarizability: 29.584436 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.3
• LOG S: -2.22
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 6