1-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}piperidine-3-carboxylic acid

• ChemBase ID: 713187
• Molecular Formular: C19H21N5O2
• Molecular Mass: 351.40234
• Monoisotopic Mass: 351.16952494
• SMILES: c1(c2c(nc[nH]2)C)n(c2ccc(N3CC(C(=O)O)CCC3)cc2)ccn1
• Canonical SMILES: OC(=O)C1CCCN(C1)c1ccc(cc1)n1ccnc1c1[nH]cnc1C
• InChI: InChI=1S/C19H21N5O2/c1-13-17(22-12-21-13)18-20-8-10-24(18)16-6-4-15(5-7-16)23-9-2-3-14(11-23)19(25)26/h4-8,10,12,14H,2-3,9,11H2,1H3,(H,21,22)(H,25,26)
• InChIKey: KTIYBTNTTODQNI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{4-[2-(4-methyl-1H-imidazol-5-yl)-1H-imidazol-1-yl]phenyl}piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-{4-[2-(5-methyl-3H-imidazol-4-yl)imidazol-1-yl]phenyl}piperidine-3-carboxylic acid
• Synonyms: 1-[4-(5'-methyl-1H,3'H-2,4'-biimidazol-1-yl)phenyl]piperidine-3-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.5208905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.20300154
• LogD (pH = 7.4): -0.40806046
• Log P: -0.012930295
• Molar Refractivity: 119.1883 cm^3
• Polarizability: 38.220135 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.0
• LOG S: -3.93
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 4