N-(oxan-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase ID: 354094
• Molecular Formular: C22H34N4O2
• Molecular Mass: 386.53096
• Monoisotopic Mass: 386.26817635
• SMILES: C(=O)(C1CN(C2CCN(Cc3cnccc3)CC2)CCC1)NC1CCOCC1
• Canonical SMILES: O=C(C1CCCN(C1)C1CCN(CC1)Cc1cccnc1)NC1CCOCC1
• InChI: InChI=1S/C22H34N4O2/c27-22(24-20-7-13-28-14-8-20)19-4-2-10-26(17-19)21-5-11-25(12-6-21)16-18-3-1-9-23-15-18/h1,3,9,15,19-21H,2,4-8,10-14,16-17H2,(H,24,27)
• InChIKey: IJDBNGMKTUNFEJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(oxan-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• IUPAC Traditional name: N-(oxan-4-yl)-1-[1-(pyridin-3-ylmethyl)piperidin-4-yl]piperidine-3-carboxamide
• Synonyms: 1'-(pyridin-3-ylmethyl)-N-(tetrahydro-2H-pyran-4-yl)-1,4'-bipiperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.785821
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -4.2547874
• LogD (pH = 7.4): -2.3147998
• Log P: 0.33071393
• Molar Refractivity: 111.3172 cm^3
• Polarizability: 43.50008 Å^3
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.29
• LOG S: -2.28
• Polar Surface Area: 57.7 Å^2
• Rotatable Bonds: 5