3-(hydroxymethyl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-ol

• ChemBase ID: 863058
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: c1(C(=O)N2CC(O)(CO)CCC2)c(n[nH]c1)c1cc(OC)ccc1
• Canonical SMILES: OCC1(O)CCCN(C1)C(=O)c1c[nH]nc1c1cccc(c1)OC
• InChI: InChI=1S/C17H21N3O4/c1-24-13-5-2-4-12(8-13)15-14(9-18-19-15)16(22)20-7-3-6-17(23,10-20)11-21/h2,4-5,8-9,21,23H,3,6-7,10-11H2,1H3,(H,18,19)
• InChIKey: CYHFPINPFHOPDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(hydroxymethyl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-ol
• IUPAC Traditional name: 3-(hydroxymethyl)-1-[3-(3-methoxyphenyl)-1H-pyrazole-4-carbonyl]piperidin-3-ol
• Synonyms: 3-(hydroxymethyl)-1-{[3-(3-methoxyphenyl)-1H-pyrazol-4-yl]carbonyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.606688
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.4599289
• LogD (pH = 7.4): 0.45968783
• Log P: 0.45995587
• Molar Refractivity: 89.53 cm^3
• Polarizability: 35.012695 Å^3
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: -0.89
• LOG S: -2.17
• Polar Surface Area: 98.68 Å^2
• Rotatable Bonds: 4