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

• ChemBase ID: 408491
• Molecular Formular: C26H36N2O4
• Molecular Mass: 440.57504
• Monoisotopic Mass: 440.26750764
• SMILES: N1(Cc2cc(c(c(c2)C)O)C)CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1
• Canonical SMILES: COc1ccc(c(c1)OC)CNC(=O)CCC1CCCN(C1)Cc1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C26H36N2O4/c1-18-12-21(13-19(2)26(18)30)17-28-11-5-6-20(16-28)7-10-25(29)27-15-22-8-9-23(31-3)14-24(22)32-4/h8-9,12-14,20,30H,5-7,10-11,15-17H2,1-4H3,(H,27,29)
• InChIKey: PULALPZCLBOWLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.23622
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0676918
• LogD (pH = 7.4): 2.6786058
• Log P: 4.001574
• Molar Refractivity: 128.4029 cm^3
• Polarizability: 49.507587 Å^3
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 4.18
• LOG S: -4.59
• Polar Surface Area: 71.03 Å^2
• Rotatable Bonds: 7