1-[5-(dimethylcarbamoyl)pyridin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 756323
• Molecular Formular: C17H21N5O3
• Molecular Mass: 343.38034
• Monoisotopic Mass: 343.16443956
• SMILES: C1(n2cncc2)(C(=O)O)CCN(c2ncc(C(=O)N(C)C)cc2)CC1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCC(CC1)(C(=O)O)n1ccnc1)N(C)C
• InChI: InChI=1S/C17H21N5O3/c1-20(2)15(23)13-3-4-14(19-11-13)21-8-5-17(6-9-21,16(24)25)22-10-7-18-12-22/h3-4,7,10-12H,5-6,8-9H2,1-2H3,(H,24,25)
• InChIKey: VZEYQHVZACRJMH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[5-(dimethylcarbamoyl)pyridin-2-yl]-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[5-(dimethylcarbamoyl)pyridin-2-yl]-4-(imidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-{5-[(dimethylamino)carbonyl]pyridin-2-yl}-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3261094
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): -0.5499674
• LogD (pH = 7.4): -1.1782008
• Log P: -0.5410085
• Molar Refractivity: 93.0119 cm^3
• Polarizability: 34.39367 Å^3
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.75
• LOG S: -2.37
• Polar Surface Area: 91.56 Å^2
• Rotatable Bonds: 4