(3R,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol

• ChemBase ID: 341339
• Molecular Formular: C21H33N3O3
• Molecular Mass: 375.50502
• Monoisotopic Mass: 375.25219193
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(C2CCOCC2)O)C)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: O=C(c1c[nH]nc1C1CCCCC1)N1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1
• InChI: InChI=1S/C21H33N3O3/c1-15-14-24(10-9-21(15,26)17-7-11-27-12-8-17)20(25)18-13-22-23-19(18)16-5-3-2-4-6-16/h13,15-17,26H,2-12,14H2,1H3,(H,22,23)/t15-,21+/m1/s1
• InChIKey: WJWOTLDCJNRZSX-VFNWGFHPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• IUPAC Traditional name: (3R,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-3-methyl-4-(oxan-4-yl)piperidin-4-ol
• Synonyms: (3R*,4R*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-3-methyl-4-(tetrahydro-2H-pyran-4-yl)piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.19902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9631225
• LogD (pH = 7.4): 1.9631635
• Log P: 1.9632334
• Molar Refractivity: 105.7347 cm^3
• Polarizability: 40.345215 Å^3
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -3.62
• Polar Surface Area: 78.45 Å^2
• Rotatable Bonds: 3