(3S,4S)-4-(naphthalen-2-yl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol

• ChemBase ID: 463606
• Molecular Formular: C22H27N3O
• Molecular Mass: 349.46928
• Monoisotopic Mass: 349.2154125
• SMILES: n1(ncc(c1)CN1C[C@H]([C@H](c2cc3c(cc2)cccc3)CC1)O)C(C)C
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)cccc2)Cc1cnn(c1)C(C)C
• InChI: InChI=1S/C22H27N3O/c1-16(2)25-14-17(12-23-25)13-24-10-9-21(22(26)15-24)20-8-7-18-5-3-4-6-19(18)11-20/h3-8,11-12,14,16,21-22,26H,9-10,13,15H2,1-2H3/t21-,22+/m0/s1
• InChIKey: GDXHDQLGWJNQJZ-FCHUYYIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(naphthalen-2-yl)-1-{[1-(propan-2-yl)-1H-pyrazol-4-yl]methyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-1-[(1-isopropylpyrazol-4-yl)methyl]-4-(naphthalen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4S*)-1-[(1-isopropyl-1H-pyrazol-4-yl)methyl]-4-(2-naphthyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.46417
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8389599
• LogD (pH = 7.4): 2.609813
• Log P: 3.3796017
• Molar Refractivity: 117.1918 cm^3
• Polarizability: 42.12078 Å^3
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.6
• LOG S: -3.81
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4