2,5-dichloro-N-{2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}benzamide

• ChemBase ID: 359888
• Molecular Formular: C15H18Cl2N2O4
• Molecular Mass: 361.22042
• Monoisotopic Mass: 360.06436243
• SMILES: c1(C(=O)NCC(=O)N2C[C@@H]([C@](CC2)(O)C)O)c(ccc(c1)Cl)Cl
• Canonical SMILES: Clc1ccc(c(c1)C(=O)NCC(=O)N1CC[C@]([C@H](C1)O)(C)O)Cl
• InChI: InChI=1S/C15H18Cl2N2O4/c1-15(23)4-5-19(8-12(15)20)13(21)7-18-14(22)10-6-9(16)2-3-11(10)17/h2-3,6,12,20,23H,4-5,7-8H2,1H3,(H,18,22)/t12-,15-/m0/s1
• InChIKey: DQTGCRJFACOINU-WFASDCNBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,5-dichloro-N-{2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}benzamide
• IUPAC Traditional name: 2,5-dichloro-N-{2-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}benzamide
• Synonyms: 2,5-dichloro-N-{2-[(3S*,4S*)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-oxoethyl}benzamide (non-preferred name)

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.981532
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.2823859
• LogD (pH = 7.4): 0.28238487
• Log P: 0.28238595
• Molar Refractivity: 86.8025 cm^3
• Polarizability: 33.548004 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.77
• LOG S: -2.49
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 3