N-(4-acetylphenyl)-4-[4-(thiophen-3-yl)-1H-1,2,3-triazol-1-yl]piperidine-1-carboxamide

• ChemBase ID: 665454
• Molecular Formular: C20H21N5O2S
• Molecular Mass: 395.47804
• Monoisotopic Mass: 395.14159594
• SMILES: n1n(cc(n1)c1cscc1)C1CCN(C(=O)Nc2ccc(C(=O)C)cc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)n1nnc(c1)c1cscc1)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C20H21N5O2S/c1-14(26)15-2-4-17(5-3-15)21-20(27)24-9-6-18(7-10-24)25-12-19(22-23-25)16-8-11-28-13-16/h2-5,8,11-13,18H,6-7,9-10H2,1H3,(H,21,27)
• InChIKey: KIZUWDBMZHIRBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.866497
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5527937
• LogD (pH = 7.4): 2.5527933
• Log P: 2.5527947
• Molar Refractivity: 120.4453 cm^3
• Polarizability: 41.862183 Å^3
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.78
• LOG S: -3.6
• Polar Surface Area: 80.12 Å^2
• Rotatable Bonds: 4