N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 835366
• Molecular Formular: C25H34N2O5
• Molecular Mass: 442.54786
• Monoisotopic Mass: 442.2467722
• SMILES: c1(CN2CC(CCC(=O)NCc3c(cc(cc3)OC)OC)CCC2)c(O)cccc1OC
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1c(O)cccc1OC
• InChI: InChI=1S/C25H34N2O5/c1-30-20-11-10-19(24(14-20)32-3)15-26-25(29)12-9-18-6-5-13-27(16-18)17-21-22(28)7-4-8-23(21)31-2/h4,7-8,10-11,14,18,28H,5-6,9,12-13,15-17H2,1-3H3,(H,26,29)
• InChIKey: XGTHYVFIRAUWLX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-hydroxy-6-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(2-hydroxy-6-methoxybenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.233754
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.11569172
• LogD (pH = 7.4): 1.4501674
• Log P: 2.1724145
• Molar Refractivity: 124.7837 cm^3
• Polarizability: 48.49685 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: 3.33
• LOG S: -3.53
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7