4-[2-(piperidine-1-carbonyl)phenoxy]-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine

• ChemBase ID: 830496
• Molecular Formular: C27H32N4O2
• Molecular Mass: 444.56858
• Monoisotopic Mass: 444.25252628
• SMILES: C(=O)(c1c(OC2CCN(Cc3ccc(n4nccc4)cc3)CC2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccc(cc1)n1cccn1)N1CCCCC1
• InChI: InChI=1S/C27H32N4O2/c32-27(30-16-4-1-5-17-30)25-7-2-3-8-26(25)33-24-13-19-29(20-14-24)21-22-9-11-23(12-10-22)31-18-6-15-28-31/h2-3,6-12,15,18,24H,1,4-5,13-14,16-17,19-21H2
• InChIKey: HHBGKZHTBXYCMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-{[4-(1H-pyrazol-1-yl)phenyl]methyl}piperidine
• IUPAC Traditional name: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-{[4-(pyrazol-1-yl)phenyl]methyl}piperidine
• Synonyms: 4-[2-(1-piperidinylcarbonyl)phenoxy]-1-[4-(1H-pyrazol-1-yl)benzyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9350377
• LogD (pH = 7.4): 2.68824
• Log P: 3.8010309
• Molar Refractivity: 131.9604 cm^3
• Polarizability: 50.84408 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.92
• LOG S: -5.4
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 6