4-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyridine

• ChemBase ID: 725130
• Molecular Formular: C20H22N4
• Molecular Mass: 318.41548
• Monoisotopic Mass: 318.18444672
• SMILES: n1(nccc1)c1cc(CN2CCC(CC2)c2ccncc2)ccc1
• Canonical SMILES: n1ccc(cc1)C1CCN(CC1)Cc1cccc(c1)n1cccn1
• InChI: InChI=1S/C20H22N4/c1-3-17(15-20(4-1)24-12-2-9-22-24)16-23-13-7-19(8-14-23)18-5-10-21-11-6-18/h1-6,9-12,15,19H,7-8,13-14,16H2
• InChIKey: MRIFSZCZTIOIPN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-{[3-(1H-pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyridine
• IUPAC Traditional name: 4-(1-{[3-(pyrazol-1-yl)phenyl]methyl}piperidin-4-yl)pyridine
• Synonyms: 4-{1-[3-(1H-pyrazol-1-yl)benzyl]-4-piperidinyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.29290769
• LogD (pH = 7.4): 1.4007484
• Log P: 3.053978
• Molar Refractivity: 97.5911 cm^3
• Polarizability: 37.916267 Å^3
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: -1.13
• Polar Surface Area: 33.95 Å^2
• Rotatable Bonds: 4