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

• ChemBase ID: 701983
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1c(ccn1CC)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCn1ccc(n1)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C18H23N3O2/c1-2-21-10-8-17(19-21)13-20-9-4-7-16(12-20)14-5-3-6-15(11-14)18(22)23/h3,5-6,8,10-11,16H,2,4,7,9,12-13H2,1H3,(H,22,23)
• InChIKey: VBZYGRPIODMYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(1-ethyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[(1-ethylpyrazol-3-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(1-ethyl-1H-pyrazol-3-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7687
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.06984604
• LogD (pH = 7.4): 0.01122375
• Log P: 0.07241135
• Molar Refractivity: 101.6953 cm^3
• Polarizability: 34.420578 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.41
• LOG S: -3.54
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5