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

• ChemBase ID: 602533
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(C(=O)N2C[C@@H]([C@H](CC2)CO)O)cn(nc1)Cc1ccccc1
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H21N3O3/c21-12-14-6-7-19(11-16(14)22)17(23)15-8-18-20(10-15)9-13-4-2-1-3-5-13/h1-5,8,10,14,16,21-22H,6-7,9,11-12H2/t14-,16+/m1/s1
• InChIKey: GWDHLMQSUYFVJM-ZBFHGGJFSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4344
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1688733
• LogD (pH = 7.4): 0.1688847
• Log P: 0.16888487
• Molar Refractivity: 98.2508 cm^3
• Polarizability: 32.910725 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.97
• LOG S: -1.98
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4