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

• ChemBase ID: 857499
• Molecular Formular: C16H16N6O
• Molecular Mass: 308.33784
• Monoisotopic Mass: 308.13855916
• SMILES: N1(C(=O)c2cc3nn[nH]c3cc2)CC(c2ncncc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(C1)c1ccncn1
• InChI: InChI=1S/C16H16N6O/c23-16(11-3-4-14-15(8-11)20-21-19-14)22-7-1-2-12(9-22)13-5-6-17-10-18-13/h3-6,8,10,12H,1-2,7,9H2,(H,19,20,21)
• InChIKey: ITZWZZHKSNVSGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[3-(pyrimidin-4-yl)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-[(3-pyrimidin-4-ylpiperidin-1-yl)carbonyl]-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206962
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.231885
• LogD (pH = 7.4): 1.1714504
• Log P: 1.2327441
• Molar Refractivity: 85.8279 cm^3
• Polarizability: 32.88717 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.01
• LOG S: -2.77
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 2