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

• ChemBase ID: 317074
• Molecular Formular: C22H28N2O5
• Molecular Mass: 400.46812
• Monoisotopic Mass: 400.19982201
• SMILES: N1(C(=O)c2occc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)c1ccco1
• InChI: InChI=1S/C22H28N2O5/c1-27-18-9-8-17(20(13-18)28-2)14-23-21(25)10-7-16-5-3-11-24(15-16)22(26)19-6-4-12-29-19/h4,6,8-9,12-13,16H,3,5,7,10-11,14-15H2,1-2H3,(H,23,25)
• InChIKey: LZYNOCLYUBXEHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.878148
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9415834
• LogD (pH = 7.4): 1.9415834
• Log P: 1.9415834
• Molar Refractivity: 109.0596 cm^3
• Polarizability: 41.74649 Å^3
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.77
• LOG S: -3.63
• Polar Surface Area: 81.01 Å^2
• Rotatable Bonds: 8