N-[2-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)ethyl]acetamide

• ChemBase ID: 678065
• Molecular Formular: C17H24ClN3O5S
• Molecular Mass: 417.90756
• Monoisotopic Mass: 417.11251956
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCNC(=O)C)cc2)Cl)CC1)C
• Canonical SMILES: CC(=O)NCCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C17H24ClN3O5S/c1-12(22)19-7-8-20-17(23)13-3-4-16(15(18)11-13)26-14-5-9-21(10-6-14)27(2,24)25/h3-4,11,14H,5-10H2,1-2H3,(H,19,22)(H,20,23)
• InChIKey: BXPOYGGUOVJMCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.130001
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7354626
• LogD (pH = 7.4): -0.7354624
• Log P: -0.73546237
• Molar Refractivity: 102.018 cm^3
• Polarizability: 40.092823 Å^3
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 0.34
• LOG S: -3.98
• Polar Surface Area: 104.81 Å^2
• Rotatable Bonds: 6