1-[1-(2,3-dihydro-1H-isoindole-1-carbonyl)piperidin-4-yl]piperidin-4-ol

• ChemBase ID: 725332
• Molecular Formular: C19H27N3O2
• Molecular Mass: 329.43658
• Monoisotopic Mass: 329.21032712
• SMILES: C(=O)(C1NCc2c1cccc2)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)C1NCc2c1cccc2
• InChI: InChI=1S/C19H27N3O2/c23-16-7-11-21(12-8-16)15-5-9-22(10-6-15)19(24)18-17-4-2-1-3-14(17)13-20-18/h1-4,15-16,18,20,23H,5-13H2
• InChIKey: FCFMWKZMBVUZFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2,3-dihydro-1H-isoindole-1-carbonyl)piperidin-4-yl]piperidin-4-ol
• IUPAC Traditional name: 1-[1-(2,3-dihydro-1H-isoindole-1-carbonyl)piperidin-4-yl]piperidin-4-ol
• Synonyms: 1'-(2,3-dihydro-1H-isoindol-1-ylcarbonyl)-1,4'-bipiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.179258
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.7304473
• LogD (pH = 7.4): -2.4366438
• Log P: -0.04196322
• Molar Refractivity: 94.4815 cm^3
• Polarizability: 36.953598 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.05
• LOG S: -2.96
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 2