1-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase ID: 489439
• Molecular Formular: C19H28ClN3O2
• Molecular Mass: 365.89752
• Monoisotopic Mass: 365.18700483
• SMILES: N1(C(=O)CCC(C1)C(=O)NCCN(CC)CC)Cc1ccc(Cl)cc1
• Canonical SMILES: CCN(CCNC(=O)C1CCC(=O)N(C1)Cc1ccc(cc1)Cl)CC
• InChI: InChI=1S/C19H28ClN3O2/c1-3-22(4-2)12-11-21-19(25)16-7-10-18(24)23(14-16)13-15-5-8-17(20)9-6-15/h5-6,8-9,16H,3-4,7,10-14H2,1-2H3,(H,21,25)
• InChIKey: IJHFPILUUZHISC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• IUPAC Traditional name: 1-[(4-chlorophenyl)methyl]-N-[2-(diethylamino)ethyl]-6-oxopiperidine-3-carboxamide
• Synonyms: 1-(4-chlorobenzyl)-N-[2-(diethylamino)ethyl]-6-oxo-3-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.154579
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2768632
• LogD (pH = 7.4): 0.2962412
• Log P: 1.9447991
• Molar Refractivity: 101.4941 cm^3
• Polarizability: 39.348373 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.93
• LOG S: -2.48
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5