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

• ChemBase ID: 575400
• Molecular Formular: C22H30N2O4
• Molecular Mass: 386.4846
• Monoisotopic Mass: 386.22055745
• SMILES: N1(Cc2occc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C22H30N2O4/c1-26-19-9-8-18(21(13-19)27-2)14-23-22(25)10-7-17-5-3-11-24(15-17)16-20-6-4-12-28-20/h4,6,8-9,12-13,17H,3,5,7,10-11,14-16H2,1-2H3,(H,23,25)
• InChIKey: CQYQFGJDNSHDKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.076335
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3100768
• LogD (pH = 7.4): 1.4368508
• Log P: 2.5849879
• Molar Refractivity: 108.7305 cm^3
• Polarizability: 42.239803 Å^3
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.13
• LOG S: -2.99
• Polar Surface Area: 63.94 Å^2
• Rotatable Bonds: 7