N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide

• ChemBase ID: 665122
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: c1(C(=O)N2CC(CNC(=O)c3cc(cc(c3)OC)OC)CCC2)c(cc(o1)C)C
• Canonical SMILES: COc1cc(OC)cc(c1)C(=O)NCC1CCCN(C1)C(=O)c1oc(cc1C)C
• InChI: InChI=1S/C22H28N2O5/c1-14-8-15(2)29-20(14)22(26)24-7-5-6-16(13-24)12-23-21(25)17-9-18(27-3)11-19(10-17)28-4/h8-11,16H,5-7,12-13H2,1-4H3,(H,23,25)
• InChIKey: NVOAFIOKBJXPPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• IUPAC Traditional name: N-{[1-(3,5-dimethylfuran-2-carbonyl)piperidin-3-yl]methyl}-3,5-dimethoxybenzamide
• Synonyms: N-{[1-(3,5-dimethyl-2-furoyl)-3-piperidinyl]methyl}-3,5-dimethoxybenzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.219591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1154811
• LogD (pH = 7.4): 2.1154814
• Log P: 2.1154814
• Molar Refractivity: 110.6533 cm^3
• Polarizability: 41.388775 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.36
• LOG S: -5.52
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 4