N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}propanamide

• ChemBase ID: 618200
• Molecular Formular: C25H34N2O5
• Molecular Mass: 442.54786
• Monoisotopic Mass: 442.2467722
• SMILES: c1(CN2CC(CCC(=O)NCc3c(cc(cc3)OC)OC)CCC2)c(ccc(c1)OC)O
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1cc(OC)ccc1O
• InChI: InChI=1S/C25H34N2O5/c1-30-21-9-10-23(28)20(13-21)17-27-12-4-5-18(16-27)6-11-25(29)26-15-19-7-8-22(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: IRXQGEBQBZSAKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• IUPAC Traditional name: N-[(2,4-dimethoxyphenyl)methyl]-3-{1-[(2-hydroxy-5-methoxyphenyl)methyl]piperidin-3-yl}propanamide
• Synonyms: N-(2,4-dimethoxybenzyl)-3-[1-(2-hydroxy-5-methoxybenzyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.601201
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.19527368
• LogD (pH = 7.4): 1.3176315
• Log P: 2.3365598
• Molar Refractivity: 124.7837 cm^3
• Polarizability: 48.495693 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: -3.46
• Polar Surface Area: 80.26 Å^2
• Rotatable Bonds: 7