N-(3,5-dimethoxyphenyl)-3-[1-(furan-3-carbonyl)piperidin-3-yl]propanamide

• ChemBase ID: 695771
• Molecular Formular: C21H26N2O5
• Molecular Mass: 386.44154
• Monoisotopic Mass: 386.18417194
• SMILES: C(=O)(N1CC(CCC(=O)Nc2cc(cc(c2)OC)OC)CCC1)c1cocc1
• Canonical SMILES: COc1cc(NC(=O)CCC2CCCN(C2)C(=O)c2cocc2)cc(c1)OC
• InChI: InChI=1S/C21H26N2O5/c1-26-18-10-17(11-19(12-18)27-2)22-20(24)6-5-15-4-3-8-23(13-15)21(25)16-7-9-28-14-16/h7,9-12,14-15H,3-6,8,13H2,1-2H3,(H,22,24)
• InChIKey: XFHMEDZJKSHRSL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-[1-(furan-3-carbonyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-[1-(furan-3-carbonyl)piperidin-3-yl]propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-[1-(3-furoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3146775
• LogD (pH = 7.4): 2.3146772
• Log P: 2.3146777
• Molar Refractivity: 106.1279 cm^3
• Polarizability: 39.900616 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: 2.06
• LOG S: -4.36
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5