2-[4-(hydroxymethyl)piperidin-1-yl]-2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]acetic acid

• ChemBase ID: 589753
• Molecular Formular: C18H23N3O3
• Molecular Mass: 329.39352
• Monoisotopic Mass: 329.17394161
• SMILES: c1(c(n2nccc2)cc(cc1)C)C(N1CCC(CC1)CO)C(=O)O
• Canonical SMILES: OCC1CCN(CC1)C(c1ccc(cc1n1cccn1)C)C(=O)O
• InChI: InChI=1S/C18H23N3O3/c1-13-3-4-15(16(11-13)21-8-2-7-19-21)17(18(23)24)20-9-5-14(12-22)6-10-20/h2-4,7-8,11,14,17,22H,5-6,9-10,12H2,1H3,(H,23,24)
• InChIKey: ICVCFWKDRZMYRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(hydroxymethyl)piperidin-1-yl]-2-[4-methyl-2-(1H-pyrazol-1-yl)phenyl]acetic acid
• IUPAC Traditional name: [4-(hydroxymethyl)piperidin-1-yl][4-methyl-2-(pyrazol-1-yl)phenyl]acetic acid
• Synonyms: [4-(hydroxymethyl)piperidin-1-yl][4-methyl-2-(1H-pyrazol-1-yl)phenyl]acetic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 0.9558914
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7475032
• LogD (pH = 7.4): -0.750342
• Log P: -0.74752694
• Molar Refractivity: 92.3758 cm^3
• Polarizability: 35.82542 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.79
• LOG S: -5.2
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 5