3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(2-methylbutyl)benzamide

• ChemBase ID: 628953
• Molecular Formular: C18H27ClN2O4S
• Molecular Mass: 402.93598
• Monoisotopic Mass: 402.13800603
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCC(CC)C)cc2)Cl)CC1)C
• Canonical SMILES: CCC(CNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C18H27ClN2O4S/c1-4-13(2)12-20-18(22)14-5-6-17(16(19)11-14)25-15-7-9-21(10-8-15)26(3,23)24/h5-6,11,13,15H,4,7-10,12H2,1-3H3,(H,20,22)
• InChIKey: KYIHFDIGCJSYBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(2-methylbutyl)benzamide
• IUPAC Traditional name: 3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]-N-(2-methylbutyl)benzamide
• Synonyms: 3-chloro-N-(2-methylbutyl)-4-{[1-(methylsulfonyl)-4-piperidinyl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6879835
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9315464
• LogD (pH = 7.4): 1.9315467
• Log P: 1.9315467
• Molar Refractivity: 102.9696 cm^3
• Polarizability: 40.63269 Å^3
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.93
• LOG S: -5.34
• Polar Surface Area: 75.71 Å^2
• Rotatable Bonds: 5