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

• ChemBase ID: 449527
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1n(cc(n1)C1CCCC1)C1CCN(C(=O)c2cc3nc[nH]c3cc2)CC1
• Canonical SMILES: O=C(c1ccc2c(c1)nc[nH]2)N1CCC(CC1)n1nnc(c1)C1CCCC1
• InChI: InChI=1S/C20H24N6O/c27-20(15-5-6-17-18(11-15)22-13-21-17)25-9-7-16(8-10-25)26-12-19(23-24-26)14-3-1-2-4-14/h5-6,11-14,16H,1-4,7-10H2,(H,21,22)
• InChIKey: DJUKEVJVFBUNGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.749011
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.119667
• LogD (pH = 7.4): 2.2132723
• Log P: 2.2146668
• Molar Refractivity: 113.8144 cm^3
• Polarizability: 39.882862 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.52
• LOG S: -3.16
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 3