[1-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol

• ChemBase ID: 431763
• Molecular Formular: C26H32N2O
• Molecular Mass: 388.54508
• Monoisotopic Mass: 388.25146365
• SMILES: C(#Cc1ccccc1)c1c(CN2CC(N3CCC(CC3)CO)CCC2)cccc1
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)Cc1ccccc1C#Cc1ccccc1
• InChI: InChI=1S/C26H32N2O/c29-21-23-14-17-28(18-15-23)26-11-6-16-27(20-26)19-25-10-5-4-9-24(25)13-12-22-7-2-1-3-8-22/h1-5,7-10,23,26,29H,6,11,14-21H2
• InChIKey: UAUFGMUGHUJDKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• IUPAC Traditional name: [1-(1-{[2-(2-phenylethynyl)phenyl]methyl}piperidin-3-yl)piperidin-4-yl]methanol
• Synonyms: {1'-[2-(phenylethynyl)benzyl]-1,3'-bipiperidin-4-yl}methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.46719
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6220239
• LogD (pH = 7.4): 2.1188734
• Log P: 4.298581
• Molar Refractivity: 116.2099 cm^3
• Polarizability: 46.864185 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: 3.99
• LOG S: -3.8
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 6