3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}benzoic acid

• ChemBase ID: 692332
• Molecular Formular: C17H21N3O2
• Molecular Mass: 299.36754
• Monoisotopic Mass: 299.16337693
• SMILES: c1(nc[nH]c1C)CN1CC(c2cc(C(=O)O)ccc2)CCC1
• Canonical SMILES: OC(=O)c1cccc(c1)C1CCCN(C1)Cc1nc[nH]c1C
• InChI: InChI=1S/C17H21N3O2/c1-12-16(19-11-18-12)10-20-7-3-6-15(9-20)13-4-2-5-14(8-13)17(21)22/h2,4-5,8,11,15H,3,6-7,9-10H2,1H3,(H,18,19)(H,21,22)
• InChIKey: IKHHMJISINXIJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• IUPAC Traditional name: 3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}benzoic acid
• Synonyms: 3-{1-[(5-methyl-1H-imidazol-4-yl)methyl]piperidin-3-yl}benzoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.7154334
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5107927
• LogD (pH = 7.4): -0.48918173
• Log P: -0.47397685
• Molar Refractivity: 86.1478 cm^3
• Polarizability: 32.5895 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: 2.01
• LOG S: -3.1
• Polar Surface Area: 69.22 Å^2
• Rotatable Bonds: 4