4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-carboxamide

• ChemBase ID: 483545
• Molecular Formular: C16H20N4O2
• Molecular Mass: 300.3556
• Monoisotopic Mass: 300.1586259
• SMILES: c1(c(=O)[nH]c2c(c1)ccc(c2)C)CN1CCN(C(=O)N)CC1
• Canonical SMILES: Cc1ccc2c(c1)[nH]c(=O)c(c2)CN1CCN(CC1)C(=O)N
• InChI: InChI=1S/C16H20N4O2/c1-11-2-3-12-9-13(15(21)18-14(12)8-11)10-19-4-6-20(7-5-19)16(17)22/h2-3,8-9H,4-7,10H2,1H3,(H2,17,22)(H,18,21)
• InChIKey: QQGDALSZIBTTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-carboxamide
• IUPAC Traditional name: 4-[(7-methyl-2-oxo-1H-quinolin-3-yl)methyl]piperazine-1-carboxamide
• Synonyms: 4-[(7-methyl-2-oxo-1,2-dihydroquinolin-3-yl)methyl]piperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.555245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.5620402
• LogD (pH = 7.4): 0.5933835
• Log P: 0.674558
• Molar Refractivity: 87.177 cm^3
• Polarizability: 32.11195 Å^3
• Polar Surface Area: 78.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 0.32
• LOG S: -2.97
• Polar Surface Area: 82.43 Å^2
• Rotatable Bonds: 2