(3S,4R)-3-benzyl-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methylpiperidin-4-ol

• ChemBase ID: 573019
• Molecular Formular: C21H31N3O
• Molecular Mass: 341.49034
• Monoisotopic Mass: 341.24671263
• SMILES: c1([nH]nc(c1)CN1C[C@@H]([C@@](CC1)(O)C)Cc1ccccc1)C(C)(C)C
• Canonical SMILES: C[C@@]1(O)CCN(C[C@@H]1Cc1ccccc1)Cc1n[nH]c(c1)C(C)(C)C
• InChI: InChI=1S/C21H31N3O/c1-20(2,3)19-13-18(22-23-19)15-24-11-10-21(4,25)17(14-24)12-16-8-6-5-7-9-16/h5-9,13,17,25H,10-12,14-15H2,1-4H3,(H,22,23)/t17-,21+/m0/s1
• InChIKey: AMMCQTMMETWFDE-LAUBAEHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-3-benzyl-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methylpiperidin-4-ol
• IUPAC Traditional name: (3S,4R)-3-benzyl-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methylpiperidin-4-ol
• Synonyms: (3S*,4R*)-3-benzyl-1-[(5-tert-butyl-1H-pyrazol-3-yl)methyl]-4-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.848813
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2177178
• LogD (pH = 7.4): 2.9296026
• Log P: 3.4216883
• Molar Refractivity: 103.7842 cm^3
• Polarizability: 40.10364 Å^3
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 3.31
• LOG S: -3.51
• Polar Surface Area: 52.15 Å^2
• Rotatable Bonds: 5