3-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]benzoic acid

• ChemBase ID: 554095
• Molecular Formular: C16H19N3O2
• Molecular Mass: 285.34096
• Monoisotopic Mass: 285.14772686
• SMILES: n1c(c[nH]c1)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1c[nH]cn1
• InChI: InChI=1S/C16H19N3O2/c20-16(21)13-4-1-3-12(7-13)14-5-2-6-19(9-14)10-15-8-17-11-18-15/h1,3-4,7-8,11,14H,2,5-6,9-10H2,(H,17,18)(H,20,21)
• InChIKey: MOWVFFPZECKINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]benzoic acid
• IUPAC Traditional name: 3-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]benzoic acid
• Synonyms: 3-[1-(1H-imidazol-4-ylmethyl)piperidin-3-yl]benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.587488
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.7577619
• LogD (pH = 7.4): -0.786281
• Log P: -0.74858737
• Molar Refractivity: 80.9981 cm^3
• Polarizability: 30.826511 Å^3
• Polar Surface Area: 69.22 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: 1.55
• LOG S: -2.6
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4