N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(quinolin-8-ylmethyl)acetamide

• ChemBase ID: 548906
• Molecular Formular: C22H28N4O2
• Molecular Mass: 380.48332
• Monoisotopic Mass: 380.22122616
• SMILES: C(C1C(=O)NCCN1CC=C(C)C)C(=O)N(Cc1c2ncccc2ccc1)C
• Canonical SMILES: CC(=CCN1CCNC(=O)C1CC(=O)N(Cc1cccc2c1nccc2)C)C
• InChI: InChI=1S/C22H28N4O2/c1-16(2)9-12-26-13-11-24-22(28)19(26)14-20(27)25(3)15-18-7-4-6-17-8-5-10-23-21(17)18/h4-10,19H,11-15H2,1-3H3,(H,24,28)
• InChIKey: KXMFDTFKJZISSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(quinolin-8-ylmethyl)acetamide
• IUPAC Traditional name: N-methyl-2-[1-(3-methylbut-2-en-1-yl)-3-oxopiperazin-2-yl]-N-(quinolin-8-ylmethyl)acetamide
• Synonyms: N-methyl-2-[1-(3-methyl-2-buten-1-yl)-3-oxo-2-piperazinyl]-N-(8-quinolinylmethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.21924
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6433514
• LogD (pH = 7.4): 1.66914
• Log P: 1.724097
• Molar Refractivity: 110.6196 cm^3
• Polarizability: 43.8673 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.18
• LOG S: -2.98
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6