4-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase ID: 764669
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(c2cc(C(=O)O)ncc2)CCC1
• Canonical SMILES: OC(=O)c1nccc(c1)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-21(27)19-13-18(8-9-22-19)24-11-4-7-17(15-24)20-23-10-12-25(20)14-16-5-2-1-3-6-16/h1-3,5-6,8-10,12-13,17H,4,7,11,14-15H2,(H,26,27)
• InChIKey: HBRWLWOCNOJJBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC Traditional name: 4-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-2-carboxylic acid
• Synonyms: 4-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-2-pyridinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.1915314
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69128096
• LogD (pH = 7.4): 1.4966799
• Log P: 1.5267359
• Molar Refractivity: 103.7609 cm^3
• Polarizability: 39.061924 Å^3
• Polar Surface Area: 71.25 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: 2.0
• LOG S: -3.55
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5