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

• ChemBase ID: 785565
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: C(=O)(N1CC(c2c(c3ccc(cc3)C)cn[nH]2)CCC1)c1c(nccc1)OC
• Canonical SMILES: COc1ncccc1C(=O)N1CCCC(C1)c1[nH]ncc1c1ccc(cc1)C
• InChI: InChI=1S/C22H24N4O2/c1-15-7-9-16(10-8-15)19-13-24-25-20(19)17-5-4-12-26(14-17)22(27)18-6-3-11-23-21(18)28-2/h3,6-11,13,17H,4-5,12,14H2,1-2H3,(H,24,25)
• InChIKey: AQBPLSDWJLYDGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.406329
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.109846
• LogD (pH = 7.4): 3.1099744
• Log P: 3.109976
• Molar Refractivity: 110.0557 cm^3
• Polarizability: 42.3825 Å^3
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.3
• LOG S: -4.76
• Polar Surface Area: 71.11 Å^2
• Rotatable Bonds: 4