N-methyl-2-[3-oxo-1-(quinolin-4-ylmethyl)piperazin-2-yl]acetamide

• ChemBase ID: 864314
• Molecular Formular: C17H20N4O2
• Molecular Mass: 312.3663
• Monoisotopic Mass: 312.1586259
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC)Cc1c2c(ncc1)cccc2
• Canonical SMILES: CNC(=O)CC1C(=O)NCCN1Cc1ccnc2c1cccc2
• InChI: InChI=1S/C17H20N4O2/c1-18-16(22)10-15-17(23)20-8-9-21(15)11-12-6-7-19-14-5-3-2-4-13(12)14/h2-7,15H,8-11H2,1H3,(H,18,22)(H,20,23)
• InChIKey: SKLAOSXLAPDPLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-oxo-1-(quinolin-4-ylmethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-methyl-2-[3-oxo-1-(quinolin-4-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-methyl-2-[3-oxo-1-(quinolin-4-ylmethyl)piperazin-2-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.155871
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.2117164
• LogD (pH = 7.4): 0.0350151
• Log P: 0.13917483
• Molar Refractivity: 86.6047 cm^3
• Polarizability: 34.88543 Å^3
• Polar Surface Area: 74.33 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: 0.79
• LOG S: -2.15
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 4