3-{1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 548021
• Molecular Formular: C18H22N4O3
• Molecular Mass: 342.39228
• Monoisotopic Mass: 342.16919058
• SMILES: n1(c(cc(n1)C)N)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cn1nc(cc1N)C
• InChI: InChI=1S/C18H22N4O3/c1-12-8-16(19)22(20-12)11-17(23)21-7-3-6-15(10-21)13-4-2-5-14(9-13)18(24)25/h2,4-5,8-9,15H,3,6-7,10-11,19H2,1H3,(H,24,25)
• InChIKey: COBSPVSZDPUCGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2-(5-amino-3-methylpyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(5-amino-3-methyl-1H-pyrazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.825254
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5748117
• LogD (pH = 7.4): -2.2172773
• Log P: 0.20468949
• Molar Refractivity: 105.1716 cm^3
• Polarizability: 35.35112 Å^3
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -3.32
• Polar Surface Area: 101.45 Å^2
• Rotatable Bonds: 4