1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol

• ChemBase ID: 339592
• Molecular Formular: C21H26N4O2
• Molecular Mass: 366.45674
• Monoisotopic Mass: 366.20557609
• SMILES: c1(c(n(nc1)C)C)CN1CCC(Cc2cc(no2)c2ccccc2)(CC1)O
• Canonical SMILES: Cn1ncc(c1C)CN1CCC(CC1)(O)Cc1onc(c1)c1ccccc1
• InChI: InChI=1S/C21H26N4O2/c1-16-18(14-22-24(16)2)15-25-10-8-21(26,9-11-25)13-19-12-20(23-27-19)17-6-4-3-5-7-17/h3-7,12,14,26H,8-11,13,15H2,1-2H3
• InChIKey: YZVLEOOVTUMDBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• IUPAC Traditional name: 1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(3-phenyl-1,2-oxazol-5-yl)methyl]piperidin-4-ol
• Synonyms: 1-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-4-[(3-phenyl-5-isoxazolyl)methyl]-4-piperidinol

CALCULATED PROPERTIES

供应商提供(Chembridge)

• Polar Surface Area: 67.32 Å^2
• Rotatable Bonds: 5
• H Acceptors: 6
• H Donor: 1
• Log P: 1.35
• LOG S: -4.62

JChem

• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.293598
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.3872805
• LogD (pH = 7.4): 1.3426561
• Log P: 1.8859473
• Molar Refractivity: 117.8294 cm^3
• Polarizability: 41.416805 Å^3
• Polar Surface Area: 67.32 Å^2