N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-3-yl}propanamide

• ChemBase ID: 682891
• Molecular Formular: C21H23ClN2O5
• Molecular Mass: 418.87072
• Monoisotopic Mass: 418.12954953
• SMILES: C(=O)(C(=O)N1CC(CCC(=O)Nc2cc(ccc2OC)Cl)CCC1)c1occc1
• Canonical SMILES: COc1ccc(cc1NC(=O)CCC1CCCN(C1)C(=O)C(=O)c1ccco1)Cl
• InChI: InChI=1S/C21H23ClN2O5/c1-28-17-8-7-15(22)12-16(17)23-19(25)9-6-14-4-2-10-24(13-14)21(27)20(26)18-5-3-11-29-18/h3,5,7-8,11-12,14H,2,4,6,9-10,13H2,1H3,(H,23,25)
• InChIKey: WFRLTBIYXQENOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-(furan-2-yl)-2-oxoacetyl]piperidin-3-yl}propanamide
• Synonyms: N-(5-chloro-2-methoxyphenyl)-3-{1-[2-furyl(oxo)acetyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.302462
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8560534
• LogD (pH = 7.4): 2.8560483
• Log P: 2.8560536
• Molar Refractivity: 109.2885 cm^3
• Polarizability: 41.405396 Å^3
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.18
• LOG S: -4.99
• Polar Surface Area: 88.85 Å^2
• Rotatable Bonds: 6