1-(piperidin-1-yl)-2-(4-{[4-(pyridin-2-yl)phenyl]methyl}piperazin-1-yl)ethan-1-one

• ChemBase ID: 557771
• Molecular Formular: C23H30N4O
• Molecular Mass: 378.5105
• Monoisotopic Mass: 378.2419616
• SMILES: C(=O)(N1CCCCC1)CN1CCN(Cc2ccc(c3ncccc3)cc2)CC1
• Canonical SMILES: O=C(N1CCCCC1)CN1CCN(CC1)Cc1ccc(cc1)c1ccccn1
• InChI: InChI=1S/C23H30N4O/c28-23(27-12-4-1-5-13-27)19-26-16-14-25(15-17-26)18-20-7-9-21(10-8-20)22-6-2-3-11-24-22/h2-3,6-11H,1,4-5,12-19H2
• InChIKey: QQNXIHGYWGSTLC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-1-yl)-2-(4-{[4-(pyridin-2-yl)phenyl]methyl}piperazin-1-yl)ethan-1-one
• IUPAC Traditional name: 1-(piperidin-1-yl)-2-(4-{[4-(pyridin-2-yl)phenyl]methyl}piperazin-1-yl)ethanone
• Synonyms: 1-[2-oxo-2-(1-piperidinyl)ethyl]-4-[4-(2-pyridinyl)benzyl]piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.34666505
• LogD (pH = 7.4): 2.0756001
• Log P: 2.5459244
• Molar Refractivity: 113.1003 cm^3
• Polarizability: 45.331886 Å^3
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.33
• LOG S: -3.95
• Polar Surface Area: 39.68 Å^2
• Rotatable Bonds: 5