1-(1-{[4-(pyridin-2-ylmethoxy)phenyl]methyl}piperidin-4-yl)piperidin-3-ol

• ChemBase ID: 683968
• Molecular Formular: C23H31N3O2
• Molecular Mass: 381.51114
• Monoisotopic Mass: 381.24162725
• SMILES: N1(C2CCN(CC2)Cc2ccc(OCc3ncccc3)cc2)CC(O)CCC1
• Canonical SMILES: OC1CCCN(C1)C1CCN(CC1)Cc1ccc(cc1)OCc1ccccn1
• InChI: InChI=1S/C23H31N3O2/c27-22-5-3-13-26(17-22)21-10-14-25(15-11-21)16-19-6-8-23(9-7-19)28-18-20-4-1-2-12-24-20/h1-2,4,6-9,12,21-22,27H,3,5,10-11,13-18H2
• InChIKey: WZEAGMDLUGZTBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.8860445
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5810335
• LogD (pH = 7.4): -0.4008417
• Log P: 2.1475124
• Molar Refractivity: 111.952 cm^3
• Polarizability: 44.017456 Å^3
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.98
• LOG S: -1.36
• Polar Surface Area: 48.83 Å^2
• Rotatable Bonds: 6