[1-(1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase ID: 365079
• Molecular Formular: C26H36N2O3
• Molecular Mass: 424.57564
• Monoisotopic Mass: 424.27259302
• SMILES: N1(C2CN(Cc3cc(c(OCc4ccccc4)cc3)OC)CCC2)CCC(CC1)CO
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1ccc(c(c1)OC)OCc1ccccc1
• InChI: InChI=1S/C26H36N2O3/c1-30-26-16-23(9-10-25(26)31-20-22-6-3-2-4-7-22)17-27-13-5-8-24(18-27)28-14-11-21(19-29)12-15-28/h2-4,6-7,9-10,16,21,24,29H,5,8,11-15,17-20H2,1H3
• InChIKey: DRBLXCQFBOZDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(1-{[4-(benzyloxy)-3-methoxyphenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• Synonyms: {1'-[4-(benzyloxy)-3-methoxybenzyl]-1,3'-bipiperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46719
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.033062186
• LogD (pH = 7.4): 1.421202
• Log P: 3.5866425
• Molar Refractivity: 125.9123 cm^3
• Polarizability: 49.28022 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 3.72
• LOG S: -3.6
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7