3-{N-benzyl-1-[4-(piperidin-3-yl)phenyl]formamido}propanamide

• ChemBase ID: 324046
• Molecular Formular: C22H27N3O2
• Molecular Mass: 365.46868
• Monoisotopic Mass: 365.21032712
• SMILES: C(=O)(N(CCC(=O)N)Cc1ccccc1)c1ccc(cc1)C1CNCCC1
• Canonical SMILES: NC(=O)CCN(C(=O)c1ccc(cc1)C1CCCNC1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O2/c23-21(26)12-14-25(16-17-5-2-1-3-6-17)22(27)19-10-8-18(9-11-19)20-7-4-13-24-15-20/h1-3,5-6,8-11,20,24H,4,7,12-16H2,(H2,23,26)
• InChIKey: WRSZHVNYPISRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{N-benzyl-1-[4-(piperidin-3-yl)phenyl]formamido}propanamide
• IUPAC Traditional name: 3-{N-benzyl-1-[4-(piperidin-3-yl)phenyl]formamido}propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-N-benzyl-4-piperidin-3-ylbenzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.110802
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.1315279
• LogD (pH = 7.4): -0.41916165
• Log P: 2.0867834
• Molar Refractivity: 107.4926 cm^3
• Polarizability: 41.254498 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 1.54
• LOG S: -3.18
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 7