1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-(hydroxymethyl)piperidin-3-ol

• ChemBase ID: 357237
• Molecular Formular: C18H25N3O2
• Molecular Mass: 315.41
• Monoisotopic Mass: 315.19467706
• SMILES: c1(c(n2nccc2)cc(cc1C)C)CN1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1c(C)cc(cc1n1cccn1)C
• InChI: InChI=1S/C18H25N3O2/c1-14-9-15(2)16(17(10-14)21-8-4-6-19-21)11-20-7-3-5-18(23,12-20)13-22/h4,6,8-10,22-23H,3,5,7,11-13H2,1-2H3
• InChIKey: MOWAGQQSEKRNCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[2,4-dimethyl-6-(1H-pyrazol-1-yl)phenyl]methyl}-3-(hydroxymethyl)piperidin-3-ol
• IUPAC Traditional name: 1-{[2,4-dimethyl-6-(pyrazol-1-yl)phenyl]methyl}-3-(hydroxymethyl)piperidin-3-ol
• Synonyms: 1-[2,4-dimethyl-6-(1H-pyrazol-1-yl)benzyl]-3-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.575293
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1004943
• LogD (pH = 7.4): 0.5442334
• Log P: 2.036433
• Molar Refractivity: 92.7302 cm^3
• Polarizability: 35.860046 Å^3
• Polar Surface Area: 61.52 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: 1.53
• LOG S: -1.8
• Polar Surface Area: 61.52 Å^2
• Rotatable Bonds: 4