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

• ChemBase ID: 422752
• Molecular Formular: C19H24N6O
• Molecular Mass: 352.43346
• Monoisotopic Mass: 352.20115942
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CCC(c3n(ccn3)CCCC)CC1)c2
• Canonical SMILES: CCCCn1ccnc1C1CCN(CC1)C(=O)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C19H24N6O/c1-2-3-9-24-12-8-20-18(24)14-6-10-25(11-7-14)19(26)15-4-5-16-17(13-15)22-23-21-16/h4-5,8,12-14H,2-3,6-7,9-11H2,1H3,(H,21,22,23)
• InChIKey: MWWAWYYONXQWJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.212638
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7388818
• LogD (pH = 7.4): 2.3292289
• Log P: 2.3230827
• Molar Refractivity: 100.8919 cm^3
• Polarizability: 38.774433 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.73
• LOG S: -3.25
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5