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

• ChemBase ID: 692818
• Molecular Formular: C17H21N3O3
• Molecular Mass: 315.36694
• Monoisotopic Mass: 315.15829155
• SMILES: c1(C(=O)N2CCC(CC2)(O)CO)cn(nc1)Cc1ccccc1
• Canonical SMILES: OCC1(O)CCN(CC1)C(=O)c1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C17H21N3O3/c21-13-17(23)6-8-19(9-7-17)16(22)15-10-18-20(12-15)11-14-4-2-1-3-5-14/h1-5,10,12,21,23H,6-9,11,13H2
• InChIKey: PZYBOYJIVPNNJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.024713883
• LogD (pH = 7.4): -0.024702605
• Log P: -0.024702288
• Molar Refractivity: 98.352 cm^3
• Polarizability: 32.910736 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: -0.64
• LOG S: -2.26
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 4