1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 550764
• Molecular Formular: C18H27N5O2
• Molecular Mass: 345.43928
• Monoisotopic Mass: 345.21647513
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(Cc2nc([nH]c2)CCCC)CC1
• Canonical SMILES: CCCCc1[nH]cc(n1)CN1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C18H27N5O2/c1-3-4-5-16-20-12-15(21-16)13-22-9-6-18(7-10-22,17(24)25)23-11-8-19-14(23)2/h8,11-12H,3-7,9-10,13H2,1-2H3,(H,20,21)(H,24,25)
• InChIKey: OFLFWXPLXJRPGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(2-butyl-1H-imidazol-4-yl)methyl]-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.140224
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.6899586
• LogD (pH = 7.4): -0.6725728
• Log P: -0.727374
• Molar Refractivity: 95.2405 cm^3
• Polarizability: 36.814934 Å^3
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.61
• LOG S: -4.31
• Polar Surface Area: 87.04 Å^2
• Rotatable Bonds: 7