methyl 2-(5-{1-[(2-methoxypyridin-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

• ChemBase ID: 434043
• Molecular Formular: C18H24N4O3
• Molecular Mass: 344.40816
• Monoisotopic Mass: 344.18484065
• SMILES: [nH]1c(cc(n1)CC(=O)OC)C1CCN(Cc2c(nccc2)OC)CC1
• Canonical SMILES: COC(=O)Cc1n[nH]c(c1)C1CCN(CC1)Cc1cccnc1OC
• InChI: InChI=1S/C18H24N4O3/c1-24-17(23)11-15-10-16(21-20-15)13-5-8-22(9-6-13)12-14-4-3-7-19-18(14)25-2/h3-4,7,10,13H,5-6,8-9,11-12H2,1-2H3,(H,20,21)
• InChIKey: ZPFOVCJWEJTXGK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-{1-[(2-methoxypyridin-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• IUPAC Traditional name: methyl 2-(5-{1-[(2-methoxypyridin-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate
• Synonyms: methyl (5-{1-[(2-methoxypyridin-3-yl)methyl]piperidin-4-yl}-1H-pyrazol-3-yl)acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.116171
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.67288125
• LogD (pH = 7.4): 1.0811486
• Log P: 1.7206696
• Molar Refractivity: 95.3527 cm^3
• Polarizability: 36.421257 Å^3
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.79
• LOG S: -1.38
• Polar Surface Area: 80.34 Å^2
• Rotatable Bonds: 7