1-[2-(4-chlorophenyl)ethyl]-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-6-oxopiperidine-3-carboxamide

• ChemBase ID: 687654
• Molecular Formular: C19H27ClN2O4
• Molecular Mass: 382.88168
• Monoisotopic Mass: 382.16593503
• SMILES: N1(C(=O)CCC(C(=O)NC(CO)(CO)CC)C1)CCc1ccc(Cl)cc1
• Canonical SMILES: CCC(NC(=O)C1CCC(=O)N(C1)CCc1ccc(cc1)Cl)(CO)CO
• InChI: InChI=1S/C19H27ClN2O4/c1-2-19(12-23,13-24)21-18(26)15-5-8-17(25)22(11-15)10-9-14-3-6-16(20)7-4-14/h3-4,6-7,15,23-24H,2,5,8-13H2,1H3,(H,21,26)
• InChIKey: BTMXGIVWRRHUHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-chlorophenyl)ethyl]-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[2-(4-chlorophenyl)ethyl]-N-(2-ethyl-1,3-dihydroxypropan-2-yl)-6-oxopiperidine-3-carboxamide
• Synonyms: N-[1,1-bis(hydroxymethyl)propyl]-1-[2-(4-chlorophenyl)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.783405
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9838616
• LogD (pH = 7.4): 0.9838604
• Log P: 0.983862
• Molar Refractivity: 100.1498 cm^3
• Polarizability: 39.1115 Å^3
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 1.52
• LOG S: -3.29
• Polar Surface Area: 89.87 Å^2
• Rotatable Bonds: 8