1-[1-(oxan-4-yl)piperidine-4-carbonyl]-4-(pyridin-4-yl)piperazine

• ChemBase ID: 348864
• Molecular Formular: C20H30N4O2
• Molecular Mass: 358.4778
• Monoisotopic Mass: 358.23687622
• SMILES: C(=O)(N1CCN(c2ccncc2)CC1)C1CCN(CC1)C1CCOCC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccncc1)C1CCN(CC1)C1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c25-20(17-3-9-22(10-4-17)19-5-15-26-16-6-19)24-13-11-23(12-14-24)18-1-7-21-8-2-18/h1-2,7-8,17,19H,3-6,9-16H2
• InChIKey: YIHPPOBLXIMFCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(oxan-4-yl)piperidine-4-carbonyl]-4-(pyridin-4-yl)piperazine
• IUPAC Traditional name: 1-[1-(oxan-4-yl)piperidine-4-carbonyl]-4-(pyridin-4-yl)piperazine
• Synonyms: 1-pyridin-4-yl-4-{[1-(tetrahydro-2H-pyran-4-yl)piperidin-4-yl]carbonyl}piperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -4.0017676
• LogD (pH = 7.4): -2.632881
• Log P: 0.3854431
• Molar Refractivity: 102.8528 cm^3
• Polarizability: 39.43156 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.39
• LOG S: -3.85
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3