3-chloro-5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one

• ChemBase ID: 772907
• Molecular Formular: C16H19ClN4O2
• Molecular Mass: 334.80066
• Monoisotopic Mass: 334.11965355
• SMILES: c1(C(=O)N2CC(c3n(ccn3)CC)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: CCn1ccnc1C1CCCN(C1)C(=O)c1c[nH]c(=O)c(c1)Cl
• InChI: InChI=1S/C16H19ClN4O2/c1-2-20-7-5-18-14(20)11-4-3-6-21(10-11)16(23)12-8-13(17)15(22)19-9-12/h5,7-9,11H,2-4,6,10H2,1H3,(H,19,22)
• InChIKey: KHDYPAZECKCPDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-5-[3-(1-ethyl-1H-imidazol-2-yl)piperidine-1-carbonyl]-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 3-chloro-5-[3-(1-ethylimidazol-2-yl)piperidine-1-carbonyl]-1H-pyridin-2-one
• Synonyms: 3-chloro-5-{[3-(1-ethyl-1H-imidazol-2-yl)-1-piperidinyl]carbonyl}-2(1H)-pyridinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.243154
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09490997
• LogD (pH = 7.4): 0.7292644
• Log P: 0.7637993
• Molar Refractivity: 89.1344 cm^3
• Polarizability: 33.376625 Å^3
• Polar Surface Area: 67.23 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: -0.56
• LOG S: -2.47
• Polar Surface Area: 70.99 Å^2
• Rotatable Bonds: 3