3-(hydroxymethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-ol

• ChemBase ID: 753855
• Molecular Formular: C16H19N3O3
• Molecular Mass: 301.34036
• Monoisotopic Mass: 301.14264148
• SMILES: N1(C(=O)c2ccc(c3n[nH]cc3)cc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1ccc(cc1)c1n[nH]cc1
• InChI: InChI=1S/C16H19N3O3/c20-11-16(22)7-1-9-19(10-16)15(21)13-4-2-12(3-5-13)14-6-8-17-18-14/h2-6,8,20,22H,1,7,9-11H2,(H,17,18)
• InChIKey: WNNLRENXULLTPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-[4-(1H-pyrazol-3-yl)benzoyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.532707
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.6174785
• LogD (pH = 7.4): 0.61762494
• Log P: 0.61762714
• Molar Refractivity: 83.0668 cm^3
• Polarizability: 32.47496 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: -0.88
• LOG S: -1.96
• Polar Surface Area: 89.45 Å^2
• Rotatable Bonds: 3