4-{3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzoyl}thiomorpholine

• ChemBase ID: 594129
• Molecular Formular: C17H23ClN2O4S2
• Molecular Mass: 418.95852
• Monoisotopic Mass: 418.07877691
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N3CCSCC3)cc2)Cl)CC1)C
• Canonical SMILES: Clc1cc(ccc1OC1CCN(CC1)S(=O)(=O)C)C(=O)N1CCSCC1
• InChI: InChI=1S/C17H23ClN2O4S2/c1-26(22,23)20-6-4-14(5-7-20)24-16-3-2-13(12-15(16)18)17(21)19-8-10-25-11-9-19/h2-3,12,14H,4-11H2,1H3
• InChIKey: FMUVNYDTNRKPLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8275096
• LogD (pH = 7.4): 0.8275097
• Log P: 0.8275097
• Molar Refractivity: 104.8812 cm^3
• Polarizability: 41.15584 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.51
• LOG S: -3.61
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 3