5-[4-(2-phenylethyl)piperidine-1-carbonyl]-2-(1H-pyrazol-3-yl)pyridine

• ChemBase ID: 778079
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: C(=O)(N1CCC(CC1)CCc1ccccc1)c1cnc(c2n[nH]cc2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)c1n[nH]cc1)N1CCC(CC1)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c27-22(19-8-9-20(23-16-19)21-10-13-24-25-21)26-14-11-18(12-15-26)7-6-17-4-2-1-3-5-17/h1-5,8-10,13,16,18H,6-7,11-12,14-15H2,(H,24,25)
• InChIKey: PTNAQNANFPINCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(2-phenylethyl)piperidine-1-carbonyl]-2-(1H-pyrazol-3-yl)pyridine
• IUPAC Traditional name: 5-[4-(2-phenylethyl)piperidine-1-carbonyl]-2-(1H-pyrazol-3-yl)pyridine
• Synonyms: 5-{[4-(2-phenylethyl)piperidin-1-yl]carbonyl}-2-(1H-pyrazol-3-yl)pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.917039
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.9369829
• LogD (pH = 7.4): 3.937002
• Log P: 3.9370024
• Molar Refractivity: 106.8401 cm^3
• Polarizability: 41.735367 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.73
• LOG S: -4.16
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5