ethyl 2-{1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]piperidin-2-yl}acetate

• ChemBase ID: 540460
• Molecular Formular: C16H21N3O5S
• Molecular Mass: 367.42004
• Monoisotopic Mass: 367.12019179
• SMILES: S(=O)(=O)(N1C(CC(=O)OCC)CCCC1)c1cc2[nH]c(=O)[nH]c2cc1
• Canonical SMILES: CCOC(=O)CC1CCCCN1S(=O)(=O)c1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C16H21N3O5S/c1-2-24-15(20)9-11-5-3-4-8-19(11)25(22,23)12-6-7-13-14(10-12)18-16(21)17-13/h6-7,10-11H,2-5,8-9H2,1H3,(H2,17,18,21)
• InChIKey: ZLFRVGPZTWJIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-{1-[(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-5-yl)sulfonyl]piperidin-2-yl}acetate
• IUPAC Traditional name: ethyl 2-[1-(2-oxo-1,3-dihydro-1,3-benzodiazol-5-ylsulfonyl)piperidin-2-yl]acetate
• Synonyms: ethyl {1-[(2-oxo-2,3-dihydro-1H-benzimidazol-5-yl)sulfonyl]-2-piperidinyl}acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.397731
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3266234
• LogD (pH = 7.4): 1.3266194
• Log P: 1.3266236
• Molar Refractivity: 94.06 cm^3
• Polarizability: 35.762012 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.38
• LOG S: -3.06
• Polar Surface Area: 112.33 Å^2
• Rotatable Bonds: 5