1-(ethanesulfonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

• ChemBase ID: 442366
• Molecular Formular: C17H21N3O3S2
• Molecular Mass: 379.49694
• Monoisotopic Mass: 379.10243355
• SMILES: S(=O)(=O)(N1CC(C(=O)Nc2ccc(c3ncsc3)cc2)CCC1)CC
• Canonical SMILES: CCS(=O)(=O)N1CCCC(C1)C(=O)Nc1ccc(cc1)c1cscn1
• InChI: InChI=1S/C17H21N3O3S2/c1-2-25(22,23)20-9-3-4-14(10-20)17(21)19-15-7-5-13(6-8-15)16-11-24-12-18-16/h5-8,11-12,14H,2-4,9-10H2,1H3,(H,19,21)
• InChIKey: QNHDFZKHXAWKNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(ethanesulfonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• IUPAC Traditional name: 1-(ethanesulfonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide
• Synonyms: 1-(ethylsulfonyl)-N-[4-(1,3-thiazol-4-yl)phenyl]piperidine-3-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.645256
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7762203
• LogD (pH = 7.4): 1.7762872
• Log P: 1.7762883
• Molar Refractivity: 99.2105 cm^3
• Polarizability: 39.57278 Å^3
• Polar Surface Area: 79.37 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: 2.99
• LOG S: -4.52
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 4