5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole

• ChemBase ID: 572364
• Molecular Formular: C17H19N5O
• Molecular Mass: 309.36566
• Monoisotopic Mass: 309.15896025
• SMILES: n1c([nH]c2c1cc(C(=O)N1CCC(c3ncc[nH]3)CC1)cc2)C
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C)N1CCC(CC1)c1ncc[nH]1
• InChI: InChI=1S/C17H19N5O/c1-11-20-14-3-2-13(10-15(14)21-11)17(23)22-8-4-12(5-9-22)16-18-6-7-19-16/h2-3,6-7,10,12H,4-5,8-9H2,1H3,(H,18,19)(H,20,21)
• InChIKey: QYJMGIFJMKAKIQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-[4-(1H-imidazol-2-yl)piperidine-1-carbonyl]-2-methyl-1H-1,3-benzodiazole
• Synonyms: 5-{[4-(1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2-methyl-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.123783
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.095632404
• LogD (pH = 7.4): 0.9044511
• Log P: 0.95485806
• Molar Refractivity: 87.4727 cm^3
• Polarizability: 34.1255 Å^3
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: -0.31
• LOG S: -2.5
• Polar Surface Area: 77.67 Å^2
• Rotatable Bonds: 2