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

• ChemBase ID: 457479
• Molecular Formular: C23H36N2O3
• Molecular Mass: 388.54354
• Monoisotopic Mass: 388.27259302
• SMILES: N1(CC2CCCC2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)CC1CCCC1
• InChI: InChI=1S/C23H36N2O3/c1-27-21-11-10-20(22(14-21)28-2)15-24-23(26)12-9-19-8-5-13-25(17-19)16-18-6-3-4-7-18/h10-11,14,18-19H,3-9,12-13,15-17H2,1-2H3,(H,24,26)
• InChIKey: DHRRLCSSRIVDNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.502668
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.006867411
• LogD (pH = 7.4): 0.71767974
• Log P: 3.4699826
• Molar Refractivity: 112.871 cm^3
• Polarizability: 44.261185 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.08
• LOG S: -4.0
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7