(2R)-2-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)propanamide

• ChemBase ID: 604726
• Molecular Formular: C16H22ClN3O5S
• Molecular Mass: 403.88098
• Monoisotopic Mass: 403.0968695
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N[C@@H](C(=O)N)C)cc2)Cl)CC1)C
• Canonical SMILES: NC(=O)[C@H](NC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H22ClN3O5S/c1-10(15(18)21)19-16(22)11-3-4-14(13(17)9-11)25-12-5-7-20(8-6-12)26(2,23)24/h3-4,9-10,12H,5-8H2,1-2H3,(H2,18,21)(H,19,22)/t10-/m1/s1
• InChIKey: KHFHAFHKLUADEL-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)propanamide
• IUPAC Traditional name: (2R)-2-({3-chloro-4-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}formamido)propanamide
• Synonyms: N-[(1R)-2-amino-1-methyl-2-oxoethyl]-3-chloro-4-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.236211
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.5175203
• LogD (pH = 7.4): -0.5175202
• Log P: -0.5175202
• Molar Refractivity: 97.0251 cm^3
• Polarizability: 38.26955 Å^3
• Polar Surface Area: 118.8 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.33
• LOG S: -3.28
• Polar Surface Area: 118.8 Å^2
• Rotatable Bonds: 5