4-(1H-imidazol-1-yl)-1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid

• ChemBase ID: 714494
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C18H19N5O3/c1-13-2-6-22-11-14(20-15(22)10-13)16(24)21-7-3-18(4-8-21,17(25)26)23-9-5-19-12-23/h2,5-6,9-12H,3-4,7-8H2,1H3,(H,25,26)
• InChIKey: ZBWHDKADXOLMMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[(7-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9826317
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2703201
• LogD (pH = 7.4): -0.97691643
• Log P: -0.26696882
• Molar Refractivity: 94.9743 cm^3
• Polarizability: 35.19972 Å^3
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.21
• LOG S: -3.27
• Polar Surface Area: 92.73 Å^2
• Rotatable Bonds: 3