1-{2-oxo-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 592039
• Molecular Formular: C19H19N3O3S
• Molecular Mass: 369.43746
• Monoisotopic Mass: 369.11471248
• SMILES: n1(c(=O)[nH]c2c1cccc2)CC(=O)N1CC(C(=O)c2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1cccs1)Cn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C19H19N3O3S/c23-17(12-22-15-7-2-1-6-14(15)20-19(22)25)21-9-3-5-13(11-21)18(24)16-8-4-10-26-16/h1-2,4,6-8,10,13H,3,5,9,11-12H2,(H,20,25)
• InChIKey: GOCKQRFGMCTNSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-oxo-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethyl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-{2-oxo-2-[3-(thiophene-2-carbonyl)piperidin-1-yl]ethyl}-3H-1,3-benzodiazol-2-one
• Synonyms: 1-{2-oxo-2-[3-(2-thienylcarbonyl)-1-piperidinyl]ethyl}-1,3-dihydro-2H-benzimidazol-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.871169
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.20494
• LogD (pH = 7.4): 2.2049387
• Log P: 2.20494
• Molar Refractivity: 99.7458 cm^3
• Polarizability: 37.332268 Å^3
• Polar Surface Area: 69.72 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: 3.14
• LOG S: -4.58
• Polar Surface Area: 75.17 Å^2
• Rotatable Bonds: 4