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

• ChemBase ID: 343745
• Molecular Formular: C19H23N3O2
• Molecular Mass: 325.40482
• Monoisotopic Mass: 325.17902699
• SMILES: c1(n(C2CC2)ccn1)CN1CC(c2ccc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(cc1)C1CCCN(C1)Cc1nccn1C1CC1
• InChI: InChI=1S/C19H23N3O2/c23-19(24)15-5-3-14(4-6-15)16-2-1-10-21(12-16)13-18-20-9-11-22(18)17-7-8-17/h3-6,9,11,16-17H,1-2,7-8,10,12-13H2,(H,23,24)
• InChIKey: QILDKBDPHJYCDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.1551776
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.061284207
• LogD (pH = 7.4): -0.12450638
• Log P: -0.056242824
• Molar Refractivity: 92.9552 cm^3
• Polarizability: 35.54064 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.69
• LOG S: -3.87
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 5