1-({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)-4-(hydroxymethyl)piperidin-4-ol

• ChemBase ID: 427884
• Molecular Formular: C21H34N2O5
• Molecular Mass: 394.50506
• Monoisotopic Mass: 394.2467722
• SMILES: c1(c(cc(cc1)OC)OCC(CN1CCCC1)O)CN1CCC(CC1)(O)CO
• Canonical SMILES: OCC1(O)CCN(CC1)Cc1ccc(cc1OCC(CN1CCCC1)O)OC
• InChI: InChI=1S/C21H34N2O5/c1-27-19-5-4-17(13-23-10-6-21(26,16-24)7-11-23)20(12-19)28-15-18(25)14-22-8-2-3-9-22/h4-5,12,18,24-26H,2-3,6-11,13-16H2,1H3
• InChIKey: SYICEDFUXOJZAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)-4-(hydroxymethyl)piperidin-4-ol
• IUPAC Traditional name: 1-({2-[2-hydroxy-3-(pyrrolidin-1-yl)propoxy]-4-methoxyphenyl}methyl)-4-(hydroxymethyl)piperidin-4-ol
• Synonyms: 4-(hydroxymethyl)-1-[2-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)-4-methoxybenzyl]piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.621511
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -5.160621
• LogD (pH = 7.4): -1.8965571
• Log P: -0.05486661
• Molar Refractivity: 108.9559 cm^3
• Polarizability: 42.76584 Å^3
• Polar Surface Area: 85.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 3
• Log P: 0.41
• LOG S: -1.42
• Polar Surface Area: 85.63 Å^2
• Rotatable Bonds: 9