1-methyl-4-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperazine-2-carboxylic acid

• ChemBase ID: 728087
• Molecular Formular: C16H21N3O4
• Molecular Mass: 319.35564
• Monoisotopic Mass: 319.15320617
• SMILES: c1(C(=O)N2CC(N(CC2)C)C(=O)O)c(=O)[nH]c2c(c1)CCCC2
• Canonical SMILES: CN1CCN(CC1C(=O)O)C(=O)c1cc2CCCCc2[nH]c1=O
• InChI: InChI=1S/C16H21N3O4/c1-18-6-7-19(9-13(18)16(22)23)15(21)11-8-10-4-2-3-5-12(10)17-14(11)20/h8,13H,2-7,9H2,1H3,(H,17,20)(H,22,23)
• InChIKey: PKYDMQMEHHRFOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-4-(2-oxo-1,2,5,6,7,8-hexahydroquinoline-3-carbonyl)piperazine-2-carboxylic acid
• IUPAC Traditional name: 1-methyl-4-(2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carbonyl)piperazine-2-carboxylic acid
• Synonyms: 1-methyl-4-[(2-oxo-1,2,5,6,7,8-hexahydroquinolin-3-yl)carbonyl]piperazine-2-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2267209
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.964942
• LogD (pH = 7.4): -3.1315694
• Log P: -2.9628031
• Molar Refractivity: 85.0391 cm^3
• Polarizability: 32.053513 Å^3
• Polar Surface Area: 89.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: -0.26
• LOG S: -4.69
• Polar Surface Area: 93.71 Å^2
• Rotatable Bonds: 2