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

• ChemBase ID: 347154
• Molecular Formular: C22H29N3O3
• Molecular Mass: 383.48396
• Monoisotopic Mass: 383.2208918
• SMILES: C(=O)(C1CN(CC(CO)(C)C)CCC1)Nc1c(Oc2cnccc2)cccc1
• Canonical SMILES: OCC(CN1CCCC(C1)C(=O)Nc1ccccc1Oc1cccnc1)(C)C
• InChI: InChI=1S/C22H29N3O3/c1-22(2,16-26)15-25-12-6-7-17(14-25)21(27)24-19-9-3-4-10-20(19)28-18-8-5-11-23-13-18/h3-5,8-11,13,17,26H,6-7,12,14-16H2,1-2H3,(H,24,27)
• InChIKey: GQYBMVAZVXHMMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.217715
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.8748356
• LogD (pH = 7.4): 0.6333323
• Log P: 2.477637
• Molar Refractivity: 110.4942 cm^3
• Polarizability: 42.62882 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: 2.53
• LOG S: -3.37
• Polar Surface Area: 74.69 Å^2
• Rotatable Bonds: 7