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

• ChemBase ID: 706703
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: N1(Cc2c(C)cccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccccc1C
• InChI: InChI=1S/C25H34N2O3/c1-19-7-4-5-9-22(19)18-27-14-6-8-20(17-27)10-13-25(28)26-16-21-11-12-23(29-2)15-24(21)30-3/h4-5,7,9,11-12,15,20H,6,8,10,13-14,16-18H2,1-3H3,(H,26,28)
• InChIKey: NNNBOCWGDSYFAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.421743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6864284
• LogD (pH = 7.4): 2.0598893
• Log P: 4.0381627
• Molar Refractivity: 121.3808 cm^3
• Polarizability: 47.14602 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: 4.4
• LOG S: -4.21
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7