4-[2-(piperidine-1-carbonyl)phenoxy]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

• ChemBase ID: 563513
• Molecular Formular: C23H32N4O2
• Molecular Mass: 396.52578
• Monoisotopic Mass: 396.25252628
• SMILES: C(=O)(c1c(OC2CCN(CC2)CCCn2nccc2)cccc1)N1CCCCC1
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)CCCn1cccn1)N1CCCCC1
• InChI: InChI=1S/C23H32N4O2/c28-23(26-14-4-1-5-15-26)21-8-2-3-9-22(21)29-20-10-18-25(19-11-20)13-7-17-27-16-6-12-24-27/h2-3,6,8-9,12,16,20H,1,4-5,7,10-11,13-15,17-19H2
• InChIKey: JXRHBSJFVMFTEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine
• IUPAC Traditional name: 4-[2-(piperidine-1-carbonyl)phenoxy]-1-[3-(pyrazol-1-yl)propyl]piperidine
• Synonyms: 4-[2-(1-piperidinylcarbonyl)phenoxy]-1-[3-(1H-pyrazol-1-yl)propyl]piperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.8519227
• LogD (pH = 7.4): 0.79611
• Log P: 2.2802799
• Molar Refractivity: 126.8439 cm^3
• Polarizability: 44.168644 Å^3
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.41
• LOG S: -4.04
• Polar Surface Area: 50.6 Å^2
• Rotatable Bonds: 7