2-(2-methoxyphenoxy)-N-[(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase ID: 792718
• Molecular Formular: C27H32N2O4
• Molecular Mass: 448.55398
• Monoisotopic Mass: 448.23620751
• SMILES: c1(oc(cc1)C)c1c(CN2CC(CNC(=O)COc3c(OC)cccc3)CCC2)cccc1
• Canonical SMILES: COc1ccccc1OCC(=O)NCC1CCCN(C1)Cc1ccccc1c1ccc(o1)C
• InChI: InChI=1S/C27H32N2O4/c1-20-13-14-24(33-20)23-10-4-3-9-22(23)18-29-15-7-8-21(17-29)16-28-27(30)19-32-26-12-6-5-11-25(26)31-2/h3-6,9-14,21H,7-8,15-19H2,1-2H3,(H,28,30)
• InChIKey: HYGHCKPWRFEAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methoxyphenoxy)-N-[(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-(2-methoxyphenoxy)-N-[(1-{[2-(5-methylfuran-2-yl)phenyl]methyl}piperidin-3-yl)methyl]acetamide
• Synonyms: 2-(2-methoxyphenoxy)-N-({1-[2-(5-methyl-2-furyl)benzyl]-3-piperidinyl}methyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.983028
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5319931
• LogD (pH = 7.4): 2.142969
• Log P: 3.7130902
• Molar Refractivity: 129.2476 cm^3
• Polarizability: 51.286976 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.5
• LOG S: -4.39
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 8