1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-3-(thiophene-2-carbonyl)piperidine

• ChemBase ID: 317950
• Molecular Formular: C21H22N4O2S
• Molecular Mass: 394.48998
• Monoisotopic Mass: 394.14634696
• SMILES: c1(nnn(c1)CCc1ccccc1)C(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(c1nnn(c1)CCc1ccccc1)N1CCCC(C1)C(=O)c1cccs1
• InChI: InChI=1S/C21H22N4O2S/c26-20(19-9-5-13-28-19)17-8-4-11-24(14-17)21(27)18-15-25(23-22-18)12-10-16-6-2-1-3-7-16/h1-3,5-7,9,13,15,17H,4,8,10-12,14H2
• InChIKey: ACBGUZIWCHRMNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(2-phenylethyl)-1H-1,2,3-triazole-4-carbonyl]-3-(thiophene-2-carbonyl)piperidine
• IUPAC Traditional name: 1-[1-(2-phenylethyl)-1,2,3-triazole-4-carbonyl]-3-(thiophene-2-carbonyl)piperidine
• Synonyms: (1-{[1-(2-phenylethyl)-1H-1,2,3-triazol-4-yl]carbonyl}-3-piperidinyl)(2-thienyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.247425
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.6133456
• LogD (pH = 7.4): 3.6133456
• Log P: 3.6133456
• Molar Refractivity: 120.1207 cm^3
• Polarizability: 40.881485 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 2.62
• LOG S: -4.78
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 6