3-[(1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methyl]benzoic acid

• ChemBase ID: 589003
• Molecular Formular: C20H27N3O3
• Molecular Mass: 357.44668
• Monoisotopic Mass: 357.20524174
• SMILES: c1(c(nn(c1)CCO)C)CN1CCC(Cc2cc(C(=O)O)ccc2)CC1
• Canonical SMILES: OCCn1nc(c(c1)CN1CCC(CC1)Cc1cccc(c1)C(=O)O)C
• InChI: InChI=1S/C20H27N3O3/c1-15-19(14-23(21-15)9-10-24)13-22-7-5-16(6-8-22)11-17-3-2-4-18(12-17)20(25)26/h2-4,12,14,16,24H,5-11,13H2,1H3,(H,25,26)
• InChIKey: LSUDBQDWHHVNOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)methyl]benzoic acid
• IUPAC Traditional name: 3-[(1-{[1-(2-hydroxyethyl)-3-methylpyrazol-4-yl]methyl}piperidin-4-yl)methyl]benzoic acid
• Synonyms: 3-[(1-{[1-(2-hydroxyethyl)-3-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)methyl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.9740322
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5786419
• LogD (pH = 7.4): -0.58746904
• Log P: -0.5719744
• Molar Refractivity: 113.0307 cm^3
• Polarizability: 38.65006 Å^3
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.2
• LOG S: -3.69
• Polar Surface Area: 78.59 Å^2
• Rotatable Bonds: 7