N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 574238
• Molecular Formular: C22H28N2O4
• Molecular Mass: 384.46872
• Monoisotopic Mass: 384.20490739
• SMILES: c1(C(=O)N2CC(CCC(=O)NCc3cc(OC)ccc3)CCC2)c(occ1)C
• Canonical SMILES: COc1cccc(c1)CNC(=O)CCC1CCCN(C1)C(=O)c1ccoc1C
• InChI: InChI=1S/C22H28N2O4/c1-16-20(10-12-28-16)22(26)24-11-4-6-17(15-24)8-9-21(25)23-14-18-5-3-7-19(13-18)27-2/h3,5,7,10,12-13,17H,4,6,8-9,11,14-15H2,1-2H3,(H,23,25)
• InChIKey: WCFDSVGAALJTPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(3-methoxyphenyl)methyl]-3-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-methoxybenzyl)-3-[1-(2-methyl-3-furoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.97119
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.3788147
• LogD (pH = 7.4): 2.378815
• Log P: 2.378815
• Molar Refractivity: 107.8686 cm^3
• Polarizability: 40.97124 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.17
• LOG S: -4.28
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6