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

• ChemBase ID: 665614
• Molecular Formular: C18H17ClN4O2
• Molecular Mass: 356.80618
• Monoisotopic Mass: 356.10400348
• SMILES: c1(C(=O)N2CC(c3nc4c([nH]3)cccc4)CCC2)cc(c(=O)[nH]c1)Cl
• Canonical SMILES: O=C(c1c[nH]c(=O)c(c1)Cl)N1CCCC(C1)c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H17ClN4O2/c19-13-8-12(9-20-17(13)24)18(25)23-7-3-4-11(10-23)16-21-14-5-1-2-6-15(14)22-16/h1-2,5-6,8-9,11H,3-4,7,10H2,(H,20,24)(H,21,22)
• InChIKey: TTXJACUUFKXCDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.27
• Polar Surface Area: 81.85 Å^2
• Rotatable Bonds: 2
• H Acceptors: 3
• H Donor: 2
• Log P: 0.55

JChem

• Molar Refractivity: 95.4448 cm^3
• Polarizability: 37.220448 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 9.241308
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.3893948
• LogD (pH = 7.4): 1.5793129
• Log P: 1.5880435