N-(3,5-dimethoxyphenyl)-3-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}propanamide

• ChemBase ID: 671632
• Molecular Formular: C23H30N2O6
• Molecular Mass: 430.4941
• Monoisotopic Mass: 430.21038669
• SMILES: c1(C(=O)N2CC(CCC(=O)Nc3cc(cc(c3)OC)OC)CCC2)oc(cc1)COC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCCC(C1)CCC(=O)Nc1cc(OC)cc(c1)OC
• InChI: InChI=1S/C23H30N2O6/c1-28-15-18-7-8-21(31-18)23(27)25-10-4-5-16(14-25)6-9-22(26)24-17-11-19(29-2)13-20(12-17)30-3/h7-8,11-13,16H,4-6,9-10,14-15H2,1-3H3,(H,24,26)
• InChIKey: LJXKTQSJOFHHAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethoxyphenyl)-3-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-(3,5-dimethoxyphenyl)-3-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-3-yl}propanamide
• Synonyms: N-(3,5-dimethoxyphenyl)-3-{1-[5-(methoxymethyl)-2-furoyl]-3-piperidinyl}propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.436076
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0304565
• LogD (pH = 7.4): 2.0304563
• Log P: 2.0304565
• Molar Refractivity: 117.45 cm^3
• Polarizability: 44.288864 Å^3
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.84
• LOG S: -4.46
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 6