4-(2-methyl-1H-imidazol-1-yl)-1-(4-methyl-1H-imidazole-2-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 401025
• Molecular Formular: C15H19N5O3
• Molecular Mass: 317.34306
• Monoisotopic Mass: 317.14878949
• SMILES: C1(n2c(ncc2)C)(C(=O)O)CCN(C(=O)c2nc(c[nH]2)C)CC1
• Canonical SMILES: Cc1c[nH]c(n1)C(=O)N1CCC(CC1)(C(=O)O)n1ccnc1C
• InChI: InChI=1S/C15H19N5O3/c1-10-9-17-12(18-10)13(21)19-6-3-15(4-7-19,14(22)23)20-8-5-16-11(20)2/h5,8-9H,3-4,6-7H2,1-2H3,(H,17,18)(H,22,23)
• InChIKey: IBFBIVFSHLAOQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.6077905
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9021925
• LogD (pH = 7.4): -2.2424116
• Log P: -1.8962551
• Molar Refractivity: 81.8909 cm^3
• Polarizability: 30.865818 Å^3
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.6
• LOG S: -2.31
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3