3-{1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 519929
• Molecular Formular: C19H23N3O3
• Molecular Mass: 341.40422
• Monoisotopic Mass: 341.17394161
• SMILES: n1(c(c(nc1)C)C)CC(=O)N1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1cccc(c1)C(=O)O)Cn1cnc(c1C)C
• InChI: InChI=1S/C19H23N3O3/c1-13-14(2)22(12-20-13)11-18(23)21-8-4-7-17(10-21)15-5-3-6-16(9-15)19(24)25/h3,5-6,9,12,17H,4,7-8,10-11H2,1-2H3,(H,24,25)
• InChIKey: QBSJJKPICZATFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[2-(4,5-dimethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[2-(4,5-dimethylimidazol-1-yl)acetyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(4,5-dimethyl-1H-imidazol-1-yl)acetyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.040552
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.25479656
• LogD (pH = 7.4): -0.23673992
• Log P: 0.22435884
• Molar Refractivity: 95.3157 cm^3
• Polarizability: 35.972626 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.6
• LOG S: -3.91
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4