3-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)propanamide

• ChemBase ID: 630228
• Molecular Formular: C16H22ClN3O5S
• Molecular Mass: 403.88098
• Monoisotopic Mass: 403.0968695
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)NCCC(=O)N)cc2)Cl)CC1)C
• Canonical SMILES: NC(=O)CCNC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C16H22ClN3O5S/c1-26(23,24)20-8-5-12(6-9-20)25-14-3-2-11(10-13(14)17)16(22)19-7-4-15(18)21/h2-3,10,12H,4-9H2,1H3,(H2,18,21)(H,19,22)
• InChIKey: APTWIFSPDDBYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)propanamide
• IUPAC Traditional name: 3-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)propanamide
• Synonyms: N-(3-amino-3-oxopropyl)-3-chloro-4-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.383823
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.84927195
• LogD (pH = 7.4): -0.8492717
• Log P: -0.8492717
• Molar Refractivity: 97.2306 cm^3
• Polarizability: 38.26964 Å^3
• Polar Surface Area: 118.8 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.56
• LOG S: -2.62
• Polar Surface Area: 118.8 Å^2
• Rotatable Bonds: 6