5-(3-benzoylpiperidine-1-carbonyl)-3-chloro-1,2-dihydropyridin-2-one

• ChemBase ID: 398612
• Molecular Formular: C18H17ClN2O3
• Molecular Mass: 344.79218
• Monoisotopic Mass: 344.09277009
• SMILES: c1(C(=O)N2CC(C(=O)c3ccccc3)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCCC(C1)C(=O)c1ccccc1
• InChI: InChI=1S/C18H17ClN2O3/c19-15-9-14(10-20-17(15)23)18(24)21-8-4-7-13(11-21)16(22)12-5-2-1-3-6-12/h1-3,5-6,9-10,13H,4,7-8,11H2,(H,20,23)
• InChIKey: OTIPUKGSTHPXKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(3-benzoylpiperidine-1-carbonyl)-3-chloro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 5-(3-benzoylpiperidine-1-carbonyl)-3-chloro-1H-pyridin-2-one
• Synonyms: 5-[(3-benzoyl-1-piperidinyl)carbonyl]-3-chloro-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.24268
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7362975
• LogD (pH = 7.4): 1.7308846
• Log P: 1.7363681
• Molar Refractivity: 92.4964 cm^3
• Polarizability: 34.829548 Å^3
• Polar Surface Area: 66.48 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: 0.64
• LOG S: -2.26
• Polar Surface Area: 70.24 Å^2
• Rotatable Bonds: 3