4-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 493704
• Molecular Formular: C20H21N3O3
• Molecular Mass: 351.39904
• Monoisotopic Mass: 351.15829155
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1c[nH]nc1C(=O)O
• InChI: InChI=1S/C20H21N3O3/c24-18-12-23(11-16-10-21-22-19(16)20(25)26)8-7-17(18)15-6-5-13-3-1-2-4-14(13)9-15/h1-6,9-10,17-18,24H,7-8,11-12H2,(H,21,22)(H,25,26)/t17-,18+/m0/s1
• InChIKey: IEJRSSUTZQNMRL-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[(3S,4S)-3-hydroxy-4-(naphthalen-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[(3S*,4S*)-3-hydroxy-4-(2-naphthyl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.793625
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.20449325
• LogD (pH = 7.4): -0.25015402
• Log P: -0.20538314
• Molar Refractivity: 99.6926 cm^3
• Polarizability: 38.951576 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.47
• LOG S: -2.17
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 4