N-butyl-3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide

• ChemBase ID: 398544
• Molecular Formular: C18H27ClN2O4S
• Molecular Mass: 402.93598
• Monoisotopic Mass: 402.13800603
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N(CCCC)C)cc2)Cl)CC1)C
• Canonical SMILES: CCCCN(C(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H27ClN2O4S/c1-4-5-10-20(2)18(22)14-6-7-17(16(19)13-14)25-15-8-11-21(12-9-15)26(3,23)24/h6-7,13,15H,4-5,8-12H2,1-3H3
• InChIKey: ZEBFFDBXMDIHJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-butyl-3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide
• IUPAC Traditional name: N-butyl-3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-methylbenzamide
• Synonyms: N-butyl-3-chloro-N-methyl-4-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7902498
• LogD (pH = 7.4): 1.79025
• Log P: 1.79025
• Molar Refractivity: 103.3947 cm^3
• Polarizability: 40.63251 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.18
• LOG S: -4.85
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 6