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

• ChemBase ID: 363185
• Molecular Formular: C18H19N3O2S
• Molecular Mass: 341.42736
• Monoisotopic Mass: 341.11979786
• SMILES: C(=O)(c1cc2c(non2)cc1)N1C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1ccc2c(c1)non2
• InChI: InChI=1S/C18H19N3O2S/c22-18(13-6-9-16-17(12-13)20-23-19-16)21-10-2-1-4-14(21)7-8-15-5-3-11-24-15/h3,5-6,9,11-12,14H,1-2,4,7-8,10H2
• InChIKey: GLNOKPQQBNXDNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.9019783
• LogD (pH = 7.4): 3.9019785
• Log P: 3.9019785
• Molar Refractivity: 93.8313 cm^3
• Polarizability: 36.216434 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.1
• LOG S: -4.34
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 4