4-(2-methyl-1H-imidazol-1-yl)-1-[3-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid

• ChemBase ID: 642372
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(c2c(C(=O)NC)cccn2)CC1
• Canonical SMILES: CNC(=O)c1cccnc1N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C17H21N5O3/c1-12-19-8-11-22(12)17(16(24)25)5-9-21(10-6-17)14-13(15(23)18-2)4-3-7-20-14/h3-4,7-8,11H,5-6,9-10H2,1-2H3,(H,18,23)(H,24,25)
• InChIKey: SWDSTOILMLMSCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-methyl-1H-imidazol-1-yl)-1-[3-(methylcarbamoyl)pyridin-2-yl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[3-(methylcarbamoyl)pyridin-2-yl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-{3-[(methylamino)carbonyl]pyridin-2-yl}-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.365384
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.1757084
• LogD (pH = 7.4): -1.3729504
• Log P: -1.0970283
• Molar Refractivity: 92.5559 cm^3
• Polarizability: 34.321438 Å^3
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.44
• LOG S: -2.64
• Polar Surface Area: 100.35 Å^2
• Rotatable Bonds: 4