5-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-2-methoxyphenol

• ChemBase ID: 478302
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: N1(C2Cc3c(C2)cccc3)CC(CN(Cc2cc(c(cc2)OC)O)CCOC)CCC1
• Canonical SMILES: COCCN(Cc1ccc(c(c1)O)OC)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C26H36N2O3/c1-30-13-12-27(17-20-9-10-26(31-2)25(29)14-20)18-21-6-5-11-28(19-21)24-15-22-7-3-4-8-23(22)16-24/h3-4,7-10,14,21,24,29H,5-6,11-13,15-19H2,1-2H3
• InChIKey: UMRVEJRCPIIURT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-2-methoxyphenol
• IUPAC Traditional name: 5-[({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}(2-methoxyethyl)amino)methyl]-2-methoxyphenol
• Synonyms: 5-{[{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}(2-methoxyethyl)amino]methyl}-2-methoxyphenol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.638136
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.0813166
• LogD (pH = 7.4): 1.217426
• Log P: 3.318692
• Molar Refractivity: 126.606 cm^3
• Polarizability: 49.126682 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.66
• LOG S: -3.17
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7