3-{1-[3-(1H-imidazol-1-yl)propyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 592760
• Molecular Formular: C18H23N3O2
• Molecular Mass: 313.39412
• Monoisotopic Mass: 313.17902699
• SMILES: n1cn(cc1)CCCN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)CCCn1cncc1
• InChI: InChI=1S/C18H23N3O2/c22-18(23)16-5-1-4-15(12-16)17-6-2-8-20(13-17)9-3-10-21-11-7-19-14-21/h1,4-5,7,11-12,14,17H,2-3,6,8-10,13H2,(H,22,23)
• InChIKey: UAJNCSQWUGDDTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[3-(1H-imidazol-1-yl)propyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[3-(imidazol-1-yl)propyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[3-(1H-imidazol-1-yl)propyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7781389
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0180056
• LogD (pH = 7.4): -0.54399085
• Log P: -0.52889967
• Molar Refractivity: 90.7588 cm^3
• Polarizability: 34.42971 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.23
• LOG S: -3.39
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 6