4-(1H-1,3-benzodiazol-1-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine-4-carboxylic acid

• ChemBase ID: 721047
• Molecular Formular: C18H19N5O3
• Molecular Mass: 353.37516
• Monoisotopic Mass: 353.14878949
• SMILES: n1(C2(C(=O)O)CCN(C(=O)c3c(nc[nH]3)C)CC2)cnc2c1cccc2
• Canonical SMILES: OC(=O)C1(CCN(CC1)C(=O)c1[nH]cnc1C)n1cnc2c1cccc2
• InChI: InChI=1S/C18H19N5O3/c1-12-15(20-10-19-12)16(24)22-8-6-18(7-9-22,17(25)26)23-11-21-13-4-2-3-5-14(13)23/h2-5,10-11H,6-9H2,1H3,(H,19,20)(H,25,26)
• InChIKey: HBGAHGMPVFLQMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-1,3-benzodiazol-1-yl)-1-(4-methyl-1H-imidazole-5-carbonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(1,3-benzodiazol-1-yl)-1-(5-methyl-3H-imidazole-4-carbonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-benzimidazol-1-yl)-1-[(4-methyl-1H-imidazol-5-yl)carbonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.64285
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1701671
• LogD (pH = 7.4): -2.5251708
• Log P: -1.1909689
• Molar Refractivity: 93.8062 cm^3
• Polarizability: 36.510098 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: 0.88
• LOG S: -2.53
• Polar Surface Area: 104.11 Å^2
• Rotatable Bonds: 3