5-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole

• ChemBase ID: 840829
• Molecular Formular: C18H19N5O2
• Molecular Mass: 337.37576
• Monoisotopic Mass: 337.15387487
• SMILES: n1nc2c([nH]1)ccc(C(=O)N1CC(OCc3ncccc3)CCC1)c2
• Canonical SMILES: O=C(c1ccc2c(c1)nn[nH]2)N1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C18H19N5O2/c24-18(13-6-7-16-17(10-13)21-22-20-16)23-9-3-5-15(11-23)25-12-14-4-1-2-8-19-14/h1-2,4,6-8,10,15H,3,5,9,11-12H2,(H,20,21,22)
• InChIKey: JNNPQANBBGMCMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• IUPAC Traditional name: 5-[3-(pyridin-2-ylmethoxy)piperidine-1-carbonyl]-1H-1,2,3-benzotriazole
• Synonyms: 5-{[3-(2-pyridinylmethoxy)-1-piperidinyl]carbonyl}-1H-1,2,3-benzotriazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.206141
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.597163
• LogD (pH = 7.4): 1.5446296
• Log P: 1.6061362
• Molar Refractivity: 93.1181 cm^3
• Polarizability: 36.308453 Å^3
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.67
• LOG S: -0.93
• Polar Surface Area: 84.0 Å^2
• Rotatable Bonds: 4