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

• ChemBase ID: 555642
• Molecular Formular: C25H34N2O5
• Molecular Mass: 442.54786
• Monoisotopic Mass: 442.2467722
• SMILES: N1(Cc2c(cc(cc2)OC)O)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)O)CN1CCCC(C1)CCC(=O)NCc1ccc(cc1OC)OC
• InChI: InChI=1S/C25H34N2O5/c1-30-21-10-8-20(23(28)13-21)17-27-12-4-5-18(16-27)6-11-25(29)26-15-19-7-9-22(31-2)14-24(19)32-3/h7-10,13-14,18,28H,4-6,11-12,15-17H2,1-3H3,(H,26,29)
• InChIKey: JSSPJPOBNFNROL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.246304
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.17238049
• LogD (pH = 7.4): 1.3379657
• Log P: 2.0923028
• Molar Refractivity: 124.7837 cm^3
• Polarizability: 48.496605 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: -3.42
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7