N-[2-(propan-2-yloxy)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 351752
• Molecular Formular: C22H36N4O2
• Molecular Mass: 388.54684
• Monoisotopic Mass: 388.28382641
• SMILES: N1(CC(C(=O)NCCOC(C)C)CCC1)C1CCN(Cc2cnccc2)CC1
• Canonical SMILES: CC(OCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)C
• InChI: InChI=1S/C22H36N4O2/c1-18(2)28-14-10-24-22(27)20-6-4-11-26(17-20)21-7-12-25(13-8-21)16-19-5-3-9-23-15-19/h3,5,9,15,18,20-21H,4,6-8,10-14,16-17H2,1-2H3,(H,24,27)
• InChIKey: QXVWVUDWHNCJRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propan-2-yloxy)ethyl]-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(2-isopropoxyethyl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: N-(2-isopropoxyethyl)-1'-(pyridin-3-ylmethyl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Log P: 1.0959353
• Molar Refractivity: 113.0526 cm^3
• Polarizability: 44.229645 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 15.926453
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.48658
• LogD (pH = 7.4): -1.6210805

供应商提供(Chembridge)

• Log P: 1.16
• LOG S: -1.72
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8
• H Acceptors: 5
• H Donor: 1