5-{2-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine-1-carbonyl}-2,1,3-benzoxadiazole

• ChemBase ID: 508863
• Molecular Formular: C18H21N5O2
• Molecular Mass: 339.39164
• Monoisotopic Mass: 339.16952494
• SMILES: C(=O)(c1cc2c(non2)cc1)N1C(CCn2c(ncc2)C)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCn1ccnc1C)c1ccc2c(c1)non2
• InChI: InChI=1S/C18H21N5O2/c1-13-19-8-11-22(13)10-7-15-4-2-3-9-23(15)18(24)14-5-6-16-17(12-14)21-25-20-16/h5-6,8,11-12,15H,2-4,7,9-10H2,1H3
• InChIKey: QHTQSZSGMSEFIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.60847545
• LogD (pH = 7.4): 1.3764012
• Log P: 1.6213455
• Molar Refractivity: 94.0654 cm^3
• Polarizability: 36.146564 Å^3
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 0.81
• LOG S: -2.37
• Polar Surface Area: 77.05 Å^2
• Rotatable Bonds: 4