N-benzyl-2-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase ID: 686793
• Molecular Formular: C26H31N3O2
• Molecular Mass: 417.54324
• Monoisotopic Mass: 417.24162725
• SMILES: N1(c2ccc(CC(=O)NCc3ccccc3)cc2)CCC(CC1)NCCc1occc1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCc1ccco1)NCc1ccccc1
• InChI: InChI=1S/C26H31N3O2/c30-26(28-20-22-5-2-1-3-6-22)19-21-8-10-24(11-9-21)29-16-13-23(14-17-29)27-15-12-25-7-4-18-31-25/h1-11,18,23,27H,12-17,19-20H2,(H,28,30)
• InChIKey: YABHPPAURSIPNM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-2-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC Traditional name: N-benzyl-2-[4-(4-{[2-(furan-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• Synonyms: N-benzyl-2-[4-(4-{[2-(2-furyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.764982
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.13925333
• LogD (pH = 7.4): 1.072932
• Log P: 3.3486822
• Molar Refractivity: 125.151 cm^3
• Polarizability: 47.87343 Å^3
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.51
• LOG S: -5.41
• Polar Surface Area: 57.51 Å^2
• Rotatable Bonds: 9