4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazin-2-one

• ChemBase ID: 860653
• Molecular Formular: C17H22ClN3O5S
• Molecular Mass: 415.89168
• Monoisotopic Mass: 415.0968695
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CC(=O)NCC3)cc2)Cl)CC1)C
• Canonical SMILES: O=C1NCCN(C1)C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H22ClN3O5S/c1-27(24,25)21-7-4-13(5-8-21)26-15-3-2-12(10-14(15)18)17(23)20-9-6-19-16(22)11-20/h2-3,10,13H,4-9,11H2,1H3,(H,19,22)
• InChIKey: FWIWKRJHIFEMMG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazin-2-one
• IUPAC Traditional name: 4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}piperazin-2-one
• Synonyms: 4-(3-chloro-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzoyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.638083
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.81045735
• LogD (pH = 7.4): -0.8104595
• Log P: -0.8104572
• Molar Refractivity: 100.3556 cm^3
• Polarizability: 39.38541 Å^3
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 0.56
• LOG S: -1.93
• Polar Surface Area: 96.02 Å^2
• Rotatable Bonds: 3