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

• ChemBase ID: 728660
• Molecular Formular: C18H20N4OS
• Molecular Mass: 340.4426
• Monoisotopic Mass: 340.13578228
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)c1cc2nn[nH]c2cc1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)c1ccc2c(c1)nn[nH]2
• InChI: InChI=1S/C18H20N4OS/c23-18(13-6-9-16-17(12-13)20-21-19-16)22-10-2-1-4-14(22)7-8-15-5-3-11-24-15/h3,5-6,9,11-12,14H,1-2,4,7-8,10H2,(H,19,20,21)
• InChIKey: PMGABPLJIRPEKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.205614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8791573
• LogD (pH = 7.4): 3.818522
• Log P: 3.8799922
• Molar Refractivity: 95.7546 cm^3
• Polarizability: 37.007893 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.19
• LOG S: -4.41
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 4