(3S,4S)-1-(1-methyl-1H-pyrazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol

• ChemBase ID: 341980
• Molecular Formular: C20H21N3O2
• Molecular Mass: 335.39964
• Monoisotopic Mass: 335.16337693
• SMILES: c1(C(=O)N2C[C@H]([C@H](c3cc4c(cc3)cccc4)CC2)O)n(ncc1)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)C(=O)c1ccnn1C
• InChI: InChI=1S/C20H21N3O2/c1-22-18(8-10-21-22)20(25)23-11-9-17(19(24)13-23)16-7-6-14-4-2-3-5-15(14)12-16/h2-8,10,12,17,19,24H,9,11,13H2,1H3/t17-,19+/m0/s1
• InChIKey: SURJPJCBPMRFLY-PKOBYXMFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-1-(1-methyl-1H-pyrazole-5-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-(2-methylpyrazole-3-carbonyl)-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(1-methyl-1H-pyrazol-5-yl)carbonyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 14.461416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8828007
• LogD (pH = 7.4): 1.8828152
• Log P: 1.8828155
• Molar Refractivity: 108.231 cm^3
• Polarizability: 37.93447 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 1
• Log P: 0.58
• LOG S: -2.14