ethyl 5-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 628578
• Molecular Formular: C23H25ClN4O3
• Molecular Mass: 440.9226
• Monoisotopic Mass: 440.16151836
• SMILES: c1(c(cnn1c1ncccc1)C(=O)OCC)CN1CCC(CC1)(c1ccc(cc1)Cl)O
• Canonical SMILES: CCOC(=O)c1cnn(c1CN1CCC(CC1)(O)c1ccc(cc1)Cl)c1ccccn1
• InChI: InChI=1S/C23H25ClN4O3/c1-2-31-22(29)19-15-26-28(21-5-3-4-12-25-21)20(19)16-27-13-10-23(30,11-14-27)17-6-8-18(24)9-7-17/h3-9,12,15,30H,2,10-11,13-14,16H2,1H3
• InChIKey: IUQDBRZNOIQCQD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-1-(pyridin-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-{[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]methyl}-1-(pyridin-2-yl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-{[4-(4-chlorophenyl)-4-hydroxy-1-piperidinyl]methyl}-1-(2-pyridinyl)-1H-pyrazole-4-carboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.964822
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.0829191
• LogD (pH = 7.4): 3.1619823
• Log P: 3.2278783
• Molar Refractivity: 120.8017 cm^3
• Polarizability: 46.039856 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 3.58
• LOG S: -5.49
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 5