2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-phenylpyridine-3-carboxylic acid

• ChemBase ID: 560274
• Molecular Formular: C22H24N4O2
• Molecular Mass: 376.45156
• Monoisotopic Mass: 376.18992603
• SMILES: c1(c(C(=O)O)ccc(n1)c1ccccc1)N1CC(c2n(ccn2)CC)CCC1
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)c1nc(ccc1C(=O)O)c1ccccc1
• InChI: InChI=1S/C22H24N4O2/c1-2-25-14-12-23-20(25)17-9-6-13-26(15-17)21-18(22(27)28)10-11-19(24-21)16-7-4-3-5-8-16/h3-5,7-8,10-12,14,17H,2,6,9,13,15H2,1H3,(H,27,28)
• InChIKey: NKJUTIALSMMBHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• IUPAC Traditional name: 2-[3-(1-ethylimidazol-2-yl)piperidin-1-yl]-6-phenylpyridine-3-carboxylic acid
• Synonyms: 2-[3-(1-ethyl-1H-imidazol-2-yl)piperidin-1-yl]-6-phenylnicotinic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.727288
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.4257483
• LogD (pH = 7.4): 2.269937
• Log P: 2.6286824
• Molar Refractivity: 109.3466 cm^3
• Polarizability: 42.259506 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: 2.78
• LOG S: -4.32
• Polar Surface Area: 71.25 Å^2
• Rotatable Bonds: 5