5-[4-(5-chloropyridin-2-yl)piperazine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 629017
• Molecular Formular: C15H15ClN4O2
• Molecular Mass: 318.7582
• Monoisotopic Mass: 318.08835342
• SMILES: c1(C(=O)N2CCN(c3ncc(cc3)Cl)CC2)c[nH]c(=O)cc1
• Canonical SMILES: Clc1ccc(nc1)N1CCN(CC1)C(=O)c1ccc(=O)[nH]c1
• InChI: InChI=1S/C15H15ClN4O2/c16-12-2-3-13(17-10-12)19-5-7-20(8-6-19)15(22)11-1-4-14(21)18-9-11/h1-4,9-10H,5-8H2,(H,18,21)
• InChIKey: LHQVNXWQJMCKLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.587135
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7791796
• LogD (pH = 7.4): 0.81072307
• Log P: 0.8113949
• Molar Refractivity: 85.1701 cm^3
• Polarizability: 31.392387 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: -0.21
• LOG S: -2.65
• Polar Surface Area: 69.3 Å^2
• Rotatable Bonds: 2