(3S,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 524388
• Molecular Formular: C16H25N3O3
• Molecular Mass: 307.388
• Monoisotopic Mass: 307.18959168
• SMILES: c1(C(=O)N2C[C@H]([C@H](CC2)CO)O)c(n[nH]c1)C1CCCCC1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)c1c[nH]nc1C1CCCCC1
• InChI: InChI=1S/C16H25N3O3/c20-10-12-6-7-19(9-14(12)21)16(22)13-8-17-18-15(13)11-4-2-1-3-5-11/h8,11-12,14,20-21H,1-7,9-10H2,(H,17,18)/t12-,14-/m1/s1
• InChIKey: HQPIIISCIZJCEH-TZMCWYRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-(3-cyclohexyl-1H-pyrazole-4-carbonyl)-4-(hydroxymethyl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(3-cyclohexyl-1H-pyrazol-4-yl)carbonyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.187879
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.56549734
• LogD (pH = 7.4): 0.56553644
• Log P: 0.5656081
• Molar Refractivity: 84.2159 cm^3
• Polarizability: 31.819546 Å^3
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.09
• LOG S: -2.83
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3