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

• ChemBase ID: 744646
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(C(=O)N2C(CCc3ccccc3)CCCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccc1)c1[nH]nc(c1)c1ccncc1
• InChI: InChI=1S/C22H24N4O/c27-22(21-16-20(24-25-21)18-11-13-23-14-12-18)26-15-5-4-8-19(26)10-9-17-6-2-1-3-7-17/h1-3,6-7,11-14,16,19H,4-5,8-10,15H2,(H,24,25)
• InChIKey: WOIUOSAJXREHGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.306277
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6696947
• LogD (pH = 7.4): 3.6733253
• Log P: 3.6786628
• Molar Refractivity: 106.8828 cm^3
• Polarizability: 41.810955 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: 2.37
• LOG S: -3.85
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5