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

• ChemBase ID: 446550
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: c1(C(=O)N2CCC(CC2)CCC(=O)Nc2c(cc(cc2)OC)OC)c(occ1)C
• Canonical SMILES: COc1cc(OC)ccc1NC(=O)CCC1CCN(CC1)C(=O)c1ccoc1C
• InChI: InChI=1S/C22H28N2O5/c1-15-18(10-13-29-15)22(26)24-11-8-16(9-12-24)4-7-21(25)23-19-6-5-17(27-2)14-20(19)28-3/h5-6,10,13-14,16H,4,7-9,11-12H2,1-3H3,(H,23,25)
• InChIKey: WYBPNANGYYYZHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.809385
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.4362853
• LogD (pH = 7.4): 2.4362836
• Log P: 2.4362853
• Molar Refractivity: 111.3546 cm^3
• Polarizability: 41.662506 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: 1.97
• LOG S: -4.55
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 5