3-[1-(1-methyl-1H-pyrazole-3-carbonyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 356592
• Molecular Formular: C17H19N3O3
• Molecular Mass: 313.35106
• Monoisotopic Mass: 313.14264148
• SMILES: c1(nn(cc1)C)C(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: Cn1ccc(n1)C(=O)N1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C17H19N3O3/c1-19-9-7-15(18-19)16(21)20-8-3-6-14(11-20)12-4-2-5-13(10-12)17(22)23/h2,4-5,7,9-10,14H,3,6,8,11H2,1H3,(H,22,23)
• InChIKey: HHYMXBAOWORVNQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.0410004
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6214759
• LogD (pH = 7.4): -1.0434318
• Log P: 2.0916746
• Molar Refractivity: 97.426 cm^3
• Polarizability: 32.166714 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 0.42
• LOG S: -1.84
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3