1-{[5-(2H-1,3-benzodioxol-5-yl)-2-hydroxyphenyl]methyl}-N,N-diethylpiperidine-3-carboxamide

• ChemBase ID: 614445
• Molecular Formular: C24H30N2O4
• Molecular Mass: 410.506
• Monoisotopic Mass: 410.22055745
• SMILES: C(=O)(C1CN(Cc2cc(c3cc4c(OCO4)cc3)ccc2O)CCC1)N(CC)CC
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1cc(ccc1O)c1ccc2c(c1)OCO2)CC
• InChI: InChI=1S/C24H30N2O4/c1-3-26(4-2)24(28)19-6-5-11-25(14-19)15-20-12-17(7-9-21(20)27)18-8-10-22-23(13-18)30-16-29-22/h7-10,12-13,19,27H,3-6,11,14-16H2,1-2H3
• InChIKey: JLUQIMWRAGWRPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[5-(2H-1,3-benzodioxol-5-yl)-2-hydroxyphenyl]methyl}-N,N-diethylpiperidine-3-carboxamide
• IUPAC Traditional name: 1-{[5-(2H-1,3-benzodioxol-5-yl)-2-hydroxyphenyl]methyl}-N,N-diethylpiperidine-3-carboxamide
• Synonyms: 1-[5-(1,3-benzodioxol-5-yl)-2-hydroxybenzyl]-N,N-diethyl-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.210749
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.11632509
• LogD (pH = 7.4): 1.4423255
• Log P: 2.2133858
• Molar Refractivity: 116.8254 cm^3
• Polarizability: 46.599564 Å^3
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.09
• LOG S: -3.13
• Polar Surface Area: 62.24 Å^2
• Rotatable Bonds: 4