N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide

• ChemBase ID: 509861
• Molecular Formular: C19H22N6OS
• Molecular Mass: 382.48258
• Monoisotopic Mass: 382.15758035
• SMILES: C(=O)(N1C(CCc2sccc2)CCCC1)Nc1cc(n2nnnc2)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCc1cccs1)Nc1cccc(c1)n1cnnn1
• InChI: InChI=1S/C19H22N6OS/c26-19(21-15-5-3-7-17(13-15)25-14-20-22-23-25)24-11-2-1-6-16(24)9-10-18-8-4-12-27-18/h3-5,7-8,12-14,16H,1-2,6,9-11H2,(H,21,26)
• InChIKey: TYANKPBVBWSWQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-1,2,3,4-tetrazol-1-yl)phenyl]-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• IUPAC Traditional name: N-[3-(1,2,3,4-tetrazol-1-yl)phenyl]-2-[2-(thiophen-2-yl)ethyl]piperidine-1-carboxamide
• Synonyms: N-[3-(1H-tetrazol-1-yl)phenyl]-2-[2-(2-thienyl)ethyl]piperidine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.131815
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.6429045
• LogD (pH = 7.4): 3.6429038
• Log P: 3.6429048
• Molar Refractivity: 109.1507 cm^3
• Polarizability: 40.24971 Å^3
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.97
• LOG S: -4.53
• Polar Surface Area: 75.94 Å^2
• Rotatable Bonds: 5