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

• ChemBase ID: 325135
• Molecular Formular: C22H28N2O6
• Molecular Mass: 416.46752
• Monoisotopic Mass: 416.19473663
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2c(cc(cc2)OC)OC)oc(cc1)OC
• Canonical SMILES: COc1ccc(c(c1)OC)NC(=O)CCC1CCN(CC1)C(=O)c1ccc(o1)OC
• InChI: InChI=1S/C22H28N2O6/c1-27-16-5-6-17(19(14-16)28-2)23-20(25)8-4-15-10-12-24(13-11-15)22(26)18-7-9-21(29-3)30-18/h5-7,9,14-15H,4,8,10-13H2,1-3H3,(H,23,25)
• InChIKey: PSQJKTLOXSAJAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809385
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0883448
• LogD (pH = 7.4): 2.0883431
• Log P: 2.0883448
• Molar Refractivity: 111.7989 cm^3
• Polarizability: 42.44979 Å^3
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.69
• LOG S: -4.83
• Polar Surface Area: 90.24 Å^2
• Rotatable Bonds: 5