4-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 554802
• Molecular Formular: C17H18N4O3
• Molecular Mass: 326.34982
• Monoisotopic Mass: 326.13789046
• SMILES: c1(c(n[nH]c1)C(=O)O)CN1CC(c2nc3c(o2)cccc3)CCC1
• Canonical SMILES: OC(=O)c1n[nH]cc1CN1CCCC(C1)c1nc2c(o1)cccc2
• InChI: InChI=1S/C17H18N4O3/c22-17(23)15-12(8-18-20-15)10-21-7-3-4-11(9-21)16-19-13-5-1-2-6-14(13)24-16/h1-2,5-6,8,11H,3-4,7,9-10H2,(H,18,20)(H,22,23)
• InChIKey: HJDYNDKZWINLJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 4-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid
• Synonyms: 4-{[3-(1,3-benzoxazol-2-yl)piperidin-1-yl]methyl}-1H-pyrazole-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.806142
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.57362425
• LogD (pH = 7.4): -0.5920508
• Log P: -0.57366925
• Molar Refractivity: 87.9203 cm^3
• Polarizability: 34.339077 Å^3
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.52
• LOG S: -2.88
• Polar Surface Area: 95.25 Å^2
• Rotatable Bonds: 4