1-(3-hydroxy-2,2-dimethylpropyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide

• ChemBase ID: 834999
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(Nc1ccc(Oc2cnccc2)cc1)C1CCN(CC(CO)(C)C)CC1
• Canonical SMILES: OCC(CN1CCC(CC1)C(=O)Nc1ccc(cc1)Oc1cccnc1)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-22(2,16-26)15-25-12-9-17(10-13-25)21(27)24-18-5-7-19(8-6-18)28-20-4-3-11-23-14-20/h3-8,11,14,17,26H,9-10,12-13,15-16H2,1-2H3,(H,24,27)
• InChIKey: FVPCCJUMCVLZFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-hydroxy-2,2-dimethylpropyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• IUPAC Traditional name: 1-(3-hydroxy-2,2-dimethylpropyl)-N-[4-(pyridin-3-yloxy)phenyl]piperidine-4-carboxamide
• Synonyms: 1-(3-hydroxy-2,2-dimethylpropyl)-N-[4-(3-pyridinyloxy)phenyl]-4-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.345127
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0128384
• LogD (pH = 7.4): 0.5257929
• Log P: 2.3217297
• Molar Refractivity: 110.6482 cm^3
• Polarizability: 42.626904 Å^3
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.27
• LOG S: -3.13
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 7