6-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase ID: 548662
• Molecular Formular: C21H22N4O2
• Molecular Mass: 362.42498
• Monoisotopic Mass: 362.17427596
• SMILES: c1(n(ccn1)Cc1ccccc1)C1CN(c2ncc(C(=O)O)cc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C21H22N4O2/c26-21(27)17-8-9-19(23-13-17)24-11-4-7-18(15-24)20-22-10-12-25(20)14-16-5-2-1-3-6-16/h1-3,5-6,8-10,12-13,18H,4,7,11,14-15H2,(H,26,27)
• InChIKey: KWHOFNSWBWSVAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC Traditional name: 6-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]pyridine-3-carboxylic acid
• Synonyms: 6-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]nicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.9780312
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.4008656
• LogD (pH = 7.4): 1.5822667
• Log P: 1.7966999
• Molar Refractivity: 104.4464 cm^3
• Polarizability: 39.05951 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: 2.52
• LOG S: -4.0
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5