methyl 2-[3-oxo-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperazin-2-yl]acetate

• ChemBase ID: 859230
• Molecular Formular: C17H21N3O4
• Molecular Mass: 331.36634
• Monoisotopic Mass: 331.15320617
• SMILES: C(=O)(N1C(C(=O)NCC1)CC(=O)OC)c1c2NCCCc2ccc1
• Canonical SMILES: COC(=O)CC1C(=O)NCCN1C(=O)c1cccc2c1NCCC2
• InChI: InChI=1S/C17H21N3O4/c1-24-14(21)10-13-16(22)19-8-9-20(13)17(23)12-6-2-4-11-5-3-7-18-15(11)12/h2,4,6,13,18H,3,5,7-10H2,1H3,(H,19,22)
• InChIKey: AVSDOZVDOFQEQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[3-oxo-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperazin-2-yl]acetate
• IUPAC Traditional name: methyl 2-[3-oxo-1-(1,2,3,4-tetrahydroquinoline-8-carbonyl)piperazin-2-yl]acetate
• Synonyms: methyl [3-oxo-1-(1,2,3,4-tetrahydroquinolin-8-ylcarbonyl)piperazin-2-yl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.904519
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.67313623
• LogD (pH = 7.4): 0.67449427
• Log P: 0.67451173
• Molar Refractivity: 89.1671 cm^3
• Polarizability: 33.223988 Å^3
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.16
• LOG S: -2.79
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 4