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

• ChemBase ID: 592684
• Molecular Formular: C25H30N2O3
• Molecular Mass: 406.5173
• Monoisotopic Mass: 406.22564283
• SMILES: N1(Cc2c(c3occc3)cccc2)CC(CCC(=O)NCc2oc(cc2)C)CCC1
• Canonical SMILES: O=C(NCc1ccc(o1)C)CCC1CCCN(C1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C25H30N2O3/c1-19-10-12-22(30-19)16-26-25(28)13-11-20-6-4-14-27(17-20)18-21-7-2-3-8-23(21)24-9-5-15-29-24/h2-3,5,7-10,12,15,20H,4,6,11,13-14,16-18H2,1H3,(H,26,28)
• InChIKey: DWVRAVVHNJNEEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.142538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5558677
• LogD (pH = 7.4): 2.0957017
• Log P: 3.8073637
• Molar Refractivity: 118.4809 cm^3
• Polarizability: 46.797997 Å^3
• Polar Surface Area: 58.62 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.59
• LOG S: -4.99
• Polar Surface Area: 58.62 Å^2
• Rotatable Bonds: 8