N-(3-chloro-4-methoxyphenyl)-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 832398
• Molecular Formular: C21H25ClN2O5
• Molecular Mass: 420.8866
• Monoisotopic Mass: 420.14519959
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(c(cc3)OC)Cl)CCC2)oc(cc1)OC
• Canonical SMILES: COc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)Nc1ccc(c(c1)Cl)OC
• InChI: InChI=1S/C21H25ClN2O5/c1-27-17-7-6-15(12-16(17)22)23-19(25)9-5-14-4-3-11-24(13-14)21(26)18-8-10-20(28-2)29-18/h6-8,10,12,14H,3-5,9,11,13H2,1-2H3,(H,23,25)
• InChIKey: UILKVRUUPMYWRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chloro-4-methoxyphenyl)-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3-chloro-4-methoxyphenyl)-3-[1-(5-methoxyfuran-2-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3-chloro-4-methoxyphenyl)-3-[1-(5-methoxy-2-furoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.42627
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9280145
• LogD (pH = 7.4): 2.9280145
• Log P: 2.9280145
• Molar Refractivity: 110.0635 cm^3
• Polarizability: 41.84204 Å^3
• Polar Surface Area: 81.01 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: 2.94
• LOG S: -5.61
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5