[1-(1-benzylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol

• ChemBase ID: 693776
• Molecular Formular: C26H36N2O
• Molecular Mass: 392.57684
• Monoisotopic Mass: 392.28276378
• SMILES: N1(CC(Cc2c(C)cccc2)(CO)CCC1)C1CCN(CC1)Cc1ccccc1
• Canonical SMILES: OCC1(CCCN(C1)C1CCN(CC1)Cc1ccccc1)Cc1ccccc1C
• InChI: InChI=1S/C26H36N2O/c1-22-8-5-6-11-24(22)18-26(21-29)14-7-15-28(20-26)25-12-16-27(17-13-25)19-23-9-3-2-4-10-23/h2-6,8-11,25,29H,7,12-21H2,1H3
• InChIKey: JOITZNIVQPJXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-benzylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• IUPAC Traditional name: [1-(1-benzylpiperidin-4-yl)-3-[(2-methylphenyl)methyl]piperidin-3-yl]methanol
• Synonyms: [1'-benzyl-3-(2-methylbenzyl)-1,4'-bipiperidin-3-yl]methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.060429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.8117915
• LogD (pH = 7.4): 1.6261016
• Log P: 4.3458114
• Molar Refractivity: 122.5754 cm^3
• Polarizability: 47.833046 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.88
• LOG S: -3.35
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6