ethyl 4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate

• ChemBase ID: 496331
• Molecular Formular: C23H25N3O3
• Molecular Mass: 391.4629
• Monoisotopic Mass: 391.18959168
• SMILES: c1(c(n[nH]c1)C(=O)OCC)CN1CC(C(=O)c2c3c(ccc2)cccc3)CCC1
• Canonical SMILES: CCOC(=O)c1n[nH]cc1CN1CCCC(C1)C(=O)c1cccc2c1cccc2
• InChI: InChI=1S/C23H25N3O3/c1-2-29-23(28)21-18(13-24-25-21)15-26-12-6-9-17(14-26)22(27)20-11-5-8-16-7-3-4-10-19(16)20/h3-5,7-8,10-11,13,17H,2,6,9,12,14-15H2,1H3,(H,24,25)
• InChIKey: NUNMABSCYRGOJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 4-{[3-(naphthalene-1-carbonyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylate
• Synonyms: ethyl 4-{[3-(1-naphthoyl)-1-piperidinyl]methyl}-1H-pyrazole-3-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.965751
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.3721125
• LogD (pH = 7.4): 3.6288133
• Log P: 3.7376957
• Molar Refractivity: 113.1852 cm^3
• Polarizability: 44.256756 Å^3
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.31
• LOG S: -3.94
• Polar Surface Area: 75.29 Å^2
• Rotatable Bonds: 5