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

• ChemBase ID: 524020
• Molecular Formular: C24H32N2O3
• Molecular Mass: 396.52248
• Monoisotopic Mass: 396.24129289
• SMILES: N1(Cc2ccccc2)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)Cc1ccccc1
• InChI: InChI=1S/C24H32N2O3/c1-28-22-12-11-21(23(15-22)29-2)16-25-24(27)13-10-20-9-6-14-26(18-20)17-19-7-4-3-5-8-19/h3-5,7-8,11-12,15,20H,6,9-10,13-14,16-18H2,1-2H3,(H,25,27)
• InChIKey: SRBMAPUHHXRLOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.483175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25229383
• LogD (pH = 7.4): 1.765334
• Log P: 3.5247412
• Molar Refractivity: 116.3396 cm^3
• Polarizability: 45.380325 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: 3.95
• LOG S: -3.87
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 7