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

• ChemBase ID: 779035
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: c1(c(cc(cc1)OC)OC)CNC(=O)CCC1CN(CCCc2ccccc2)CCC1
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)CCCc1ccccc1
• InChI: InChI=1S/C26H36N2O3/c1-30-24-14-13-23(25(18-24)31-2)19-27-26(29)15-12-22-11-7-17-28(20-22)16-6-10-21-8-4-3-5-9-21/h3-5,8-9,13-14,18,22H,6-7,10-12,15-17,19-20H2,1-2H3,(H,27,29)
• InChIKey: IXDCXCFLXMGKBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.571411
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.8500153
• LogD (pH = 7.4): 2.056629
• Log P: 4.257971
• Molar Refractivity: 125.6956 cm^3
• Polarizability: 48.993706 Å^3
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.47
• LOG S: -4.88
• Polar Surface Area: 50.8 Å^2
• Rotatable Bonds: 9