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

• ChemBase ID: 856659
• Molecular Formular: C22H24N4O3
• Molecular Mass: 392.45096
• Monoisotopic Mass: 392.18484065
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)c2cc(ncc2)OC)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ccnc(c1)OC
• InChI: InChI=1S/C22H24N4O3/c1-28-18-5-3-4-16(12-18)19-14-24-25-21(19)15-7-10-26(11-8-15)22(27)17-6-9-23-20(13-17)29-2/h3-6,9,12-15H,7-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: JZDKVSGSRYOGAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.060724
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.3972354
• LogD (pH = 7.4): 2.3973255
• Log P: 2.3973267
• Molar Refractivity: 111.5765 cm^3
• Polarizability: 43.129074 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.79
• LOG S: -4.44
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 5