N-{3-[(benzylamino)methyl]-5-(pyrrolidine-1-carbonyl)phenyl}acetamide

• ChemBase ID: 366052
• Molecular Formular: C21H25N3O2
• Molecular Mass: 351.4421
• Monoisotopic Mass: 351.19467706
• SMILES: C(=O)(c1cc(NC(=O)C)cc(c1)CNCc1ccccc1)N1CCCC1
• Canonical SMILES: CC(=O)Nc1cc(CNCc2ccccc2)cc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H25N3O2/c1-16(25)23-20-12-18(15-22-14-17-7-3-2-4-8-17)11-19(13-20)21(26)24-9-5-6-10-24/h2-4,7-8,11-13,22H,5-6,9-10,14-15H2,1H3,(H,23,25)
• InChIKey: VCSPGRHGRWGCES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{3-[(benzylamino)methyl]-5-(pyrrolidine-1-carbonyl)phenyl}acetamide
• IUPAC Traditional name: N-{3-[(benzylamino)methyl]-5-(pyrrolidine-1-carbonyl)phenyl}acetamide
• Synonyms: N-[3-[(benzylamino)methyl]-5-(1-pyrrolidinylcarbonyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.915451
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36262482
• LogD (pH = 7.4): 1.3691567
• Log P: 2.197568
• Molar Refractivity: 105.1944 cm^3
• Polarizability: 39.474045 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.25
• LOG S: -4.42
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6