3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 422146
• Molecular Formular: C20H27N3O2
• Molecular Mass: 341.44728
• Monoisotopic Mass: 341.21032712
• SMILES: n1c(c[nH]c1CCCC)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCCC(C1)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C20H27N3O2/c1-2-3-9-19-21-12-18(22-19)14-23-10-5-8-17(13-23)15-6-4-7-16(11-15)20(24)25/h4,6-7,11-12,17H,2-3,5,8-10,13-14H2,1H3,(H,21,22)(H,24,25)
• InChIKey: PGUXCDNQZHMIDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(2-butyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7047834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.90949434
• LogD (pH = 7.4): 0.90755635
• Log P: 0.9367333
• Molar Refractivity: 99.2677 cm^3
• Polarizability: 38.11234 Å^3
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.93
• LOG S: -4.19
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 7