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

• ChemBase ID: 640127
• Molecular Formular: C22H24N4O
• Molecular Mass: 360.45216
• Monoisotopic Mass: 360.19501141
• SMILES: c1(C(=O)N2CC(CCc3ccccc3)CCC2)cc(n[nH]1)c1ccncc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccncc1)N1CCCC(C1)CCc1ccccc1
• InChI: InChI=1S/C22H24N4O/c27-22(21-15-20(24-25-21)19-10-12-23-13-11-19)26-14-4-7-18(16-26)9-8-17-5-2-1-3-6-17/h1-3,5-6,10-13,15,18H,4,7-9,14,16H2,(H,24,25)
• InChIKey: ITQVFTJJQXRSEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Log P: 2.33
• LOG S: -3.82
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• H Acceptors: 3
• H Donor: 1

JChem

• Molar Refractivity: 107.0126 cm^3
• Polarizability: 41.73328 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 9.309929
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5401387
• LogD (pH = 7.4): 3.5438128
• Log P: 3.5491068