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

• ChemBase ID: 831623
• Molecular Formular: C16H23ClN2O5S
• Molecular Mass: 390.88222
• Monoisotopic Mass: 390.10162053
• SMILES: S(=O)(=O)(N1CCC(Oc2c(cc(C(=O)N[C@H](CO)C)cc2)Cl)CC1)C
• Canonical SMILES: OC[C@@H](NC(=O)c1ccc(c(c1)Cl)OC1CCN(CC1)S(=O)(=O)C)C
• InChI: InChI=1S/C16H23ClN2O5S/c1-11(10-20)18-16(21)12-3-4-15(14(17)9-12)24-13-5-7-19(8-6-13)25(2,22)23/h3-4,9,11,13,20H,5-8,10H2,1-2H3,(H,18,21)/t11-/m0/s1
• InChIKey: YVERJKLJBZOCMV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• IUPAC Traditional name: 3-chloro-N-[(2S)-1-hydroxypropan-2-yl]-4-[(1-methanesulfonylpiperidin-4-yl)oxy]benzamide
• Synonyms: 3-chloro-N-[(1S)-2-hydroxy-1-methylethyl]-4-{[1-(methylsulfonyl)piperidin-4-yl]oxy}benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.600917
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.030852297
• LogD (pH = 7.4): -0.030852152
• Log P: -0.030852124
• Molar Refractivity: 95.3355 cm^3
• Polarizability: 37.644417 Å^3
• Polar Surface Area: 95.94 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: 1.56
• LOG S: -3.38
• Polar Surface Area: 95.94 Å^2
• Rotatable Bonds: 5