3-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-2,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase ID: 762238
• Molecular Formular: C19H22ClN3O2
• Molecular Mass: 359.84988
• Monoisotopic Mass: 359.14005464
• SMILES: c1(c([nH]c(cc1=O)C)C)C(=O)N1CCN(Cc2ccc(Cl)cc2)CC1
• Canonical SMILES: Clc1ccc(cc1)CN1CCN(CC1)C(=O)c1c(=O)cc([nH]c1C)C
• InChI: InChI=1S/C19H22ClN3O2/c1-13-11-17(24)18(14(2)21-13)19(25)23-9-7-22(8-10-23)12-15-3-5-16(20)6-4-15/h3-6,11H,7-10,12H2,1-2H3,(H,21,24)
• InChIKey: FUFOVEDKXNOIFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-2,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC Traditional name: 3-{4-[(4-chlorophenyl)methyl]piperazine-1-carbonyl}-2,6-dimethyl-1H-pyridin-4-one
• Synonyms: 3-{[4-(4-chlorobenzyl)-1-piperazinyl]carbonyl}-2,6-dimethyl-4(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.782873
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.803602
• LogD (pH = 7.4): 2.0763032
• Log P: 2.081187
• Molar Refractivity: 102.412 cm^3
• Polarizability: 38.137047 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.32
• LOG S: -2.95
• Polar Surface Area: 56.41 Å^2
• Rotatable Bonds: 3