3-chloro-5-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 829148
• Molecular Formular: C18H18ClN3O4
• Molecular Mass: 375.80622
• Monoisotopic Mass: 375.09858375
• SMILES: c1(C(=O)N2CCN(C(=O)c3c(OC)cccc3)CC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C18H18ClN3O4/c1-26-15-5-3-2-4-13(15)18(25)22-8-6-21(7-9-22)17(24)12-10-14(19)16(23)20-11-12/h2-5,10-11H,6-9H2,1H3,(H,20,23)
• InChIKey: OLYHQCHZSPJGIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 3-chloro-5-{[4-(2-methoxybenzoyl)-1-piperazinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.242659
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.52355766
• LogD (pH = 7.4): 0.5181442
• Log P: 0.52362806
• Molar Refractivity: 97.9064 cm^3
• Polarizability: 36.51062 Å^3
• Polar Surface Area: 78.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -1.0
• LOG S: -2.4
• Polar Surface Area: 82.71 Å^2
• Rotatable Bonds: 3