(3R,4R)-4-cyclobutyl-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methylpiperidin-4-ol

• ChemBase ID: 603226
• Molecular Formular: C20H26FN3O
• Molecular Mass: 343.4383432
• Monoisotopic Mass: 343.20599069
• SMILES: n1(ncc(c1)CN1C[C@H]([C@@](CC1)(C1CCC1)O)C)c1c(F)cccc1
• Canonical SMILES: C[C@@H]1CN(CC[C@@]1(O)C1CCC1)Cc1cnn(c1)c1ccccc1F
• InChI: InChI=1S/C20H26FN3O/c1-15-12-23(10-9-20(15,25)17-5-4-6-17)13-16-11-22-24(14-16)19-8-3-2-7-18(19)21/h2-3,7-8,11,14-15,17,25H,4-6,9-10,12-13H2,1H3/t15-,20+/m1/s1
• InChIKey: GVOIYHYEOWHKSD-QRWLVFNGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-cyclobutyl-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methylpiperidin-4-ol
• IUPAC Traditional name: (3R,4R)-4-cyclobutyl-1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-3-methylpiperidin-4-ol
• Synonyms: (3R*,4R*)-4-cyclobutyl-1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-3-methylpiperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.281131
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.37308207
• LogD (pH = 7.4): 2.1449265
• Log P: 3.0894608
• Molar Refractivity: 97.7521 cm^3
• Polarizability: 38.002125 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: 3.17
• LOG S: -3.4
• Polar Surface Area: 41.29 Å^2
• Rotatable Bonds: 4