N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 856002
• Molecular Formular: C21H25ClN2O4
• Molecular Mass: 404.8872
• Monoisotopic Mass: 404.15028497
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)c(occ1)C
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)c1ccoc1C)Cl
• InChI: InChI=1S/C21H25ClN2O4/c1-14-17(9-11-28-14)21(26)24-10-3-4-15(13-24)5-8-20(25)23-18-12-16(22)6-7-19(18)27-2/h6-7,9,11-12,15H,3-5,8,10,13H2,1-2H3,(H,23,25)
• InChIKey: YUVFQPPZCXWJEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methylfuran-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-[1-(2-methyl-3-furoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2759547
• LogD (pH = 7.4): 3.2759497
• Log P: 3.275955
• Molar Refractivity: 109.6192 cm^3
• Polarizability: 41.025196 Å^3
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.86
• LOG S: -5.38
• Polar Surface Area: 71.78 Å^2
• Rotatable Bonds: 5