4-(azetidin-1-yl)-1-[4-(1H-pyrazol-1-yl)phenyl]piperidine

• ChemBase ID: 577377
• Molecular Formular: C17H22N4
• Molecular Mass: 282.38338
• Monoisotopic Mass: 282.18444672
• SMILES: n1(nccc1)c1ccc(N2CCC(N3CCC3)CC2)cc1
• Canonical SMILES: C1CN(C1)C1CCN(CC1)c1ccc(cc1)n1cccn1
• InChI: InChI=1S/C17H22N4/c1-9-18-21(12-1)17-5-3-15(4-6-17)20-13-7-16(8-14-20)19-10-2-11-19/h1,3-6,9,12,16H,2,7-8,10-11,13-14H2
• InChIKey: WUMSHCMRLRVKEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(azetidin-1-yl)-1-[4-(1H-pyrazol-1-yl)phenyl]piperidine
• IUPAC Traditional name: 4-(azetidin-1-yl)-1-[4-(pyrazol-1-yl)phenyl]piperidine
• Synonyms: 4-azetidin-1-yl-1-[4-(1H-pyrazol-1-yl)phenyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2566025
• LogD (pH = 7.4): 0.31143317
• Log P: 2.082349
• Molar Refractivity: 87.1958 cm^3
• Polarizability: 33.36801 Å^3
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.48
• LOG S: -2.37
• Polar Surface Area: 24.3 Å^2
• Rotatable Bonds: 3