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

• ChemBase ID: 350953
• Molecular Formular: C22H36N4O2
• Molecular Mass: 388.54684
• Monoisotopic Mass: 388.28382641
• SMILES: N1(CC(C(=O)NCCOC(C)C)CCC1)C1CCN(CC1)Cc1ccncc1
• Canonical SMILES: CC(OCCNC(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccncc1)C
• InChI: InChI=1S/C22H36N4O2/c1-18(2)28-15-11-24-22(27)20-4-3-12-26(17-20)21-7-13-25(14-8-21)16-19-5-9-23-10-6-19/h5-6,9-10,18,20-21H,3-4,7-8,11-17H2,1-2H3,(H,24,27)
• InChIKey: QKZHUKCKMPDJJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.942438
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -3.5760243
• LogD (pH = 7.4): -1.6491116
• Log P: 1.0959353
• Molar Refractivity: 113.0526 cm^3
• Polarizability: 44.22939 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

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