4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one

• ChemBase ID: 580684
• Molecular Formular: C16H18ClN3O
• Molecular Mass: 303.78662
• Monoisotopic Mass: 303.11383989
• SMILES: N1(C(C(=O)NCC1)CC)Cc1nc2c(Cl)cccc2cc1
• Canonical SMILES: CCC1C(=O)NCCN1Cc1ccc2c(n1)c(Cl)ccc2
• InChI: InChI=1S/C16H18ClN3O/c1-2-14-16(21)18-8-9-20(14)10-12-7-6-11-4-3-5-13(17)15(11)19-12/h3-7,14H,2,8-10H2,1H3,(H,18,21)
• InChIKey: FHFSEQUPTYQKNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one
• IUPAC Traditional name: 4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one
• Synonyms: 4-[(8-chloroquinolin-2-yl)methyl]-3-ethylpiperazin-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.447428
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.4670806
• LogD (pH = 7.4): 2.5707943
• Log P: 2.5722923
• Molar Refractivity: 82.657 cm^3
• Polarizability: 33.723778 Å^3
• Polar Surface Area: 45.23 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: 0.92
• LOG S: -2.2
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3