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

• ChemBase ID: 361212
• Molecular Formular: C25H34N2O5
• Molecular Mass: 442.54786
• Monoisotopic Mass: 442.2467722
• SMILES: N1(Cc2cc(c(cc2)OC)O)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1ccc(c(c1)O)OC
• InChI: InChI=1S/C25H34N2O5/c1-30-21-9-8-20(24(14-21)32-3)15-26-25(29)11-7-18-5-4-12-27(16-18)17-19-6-10-23(31-2)22(28)13-19/h6,8-10,13-14,18,28H,4-5,7,11-12,15-17H2,1-3H3,(H,26,29)
• InChIKey: UYVVXTWOPSKSDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.8801985
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 0.46423566
• LogD (pH = 7.4): 2.233521
• Log P: 2.9341648
• Molar Refractivity: 124.7837 cm^3
• Polarizability: 48.497875 Å^3
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 3.13
• LOG S: -3.51
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7