N-(isoquinolin-5-ylmethyl)-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 828357
• Molecular Formular: C22H30N4O2
• Molecular Mass: 382.4992
• Monoisotopic Mass: 382.23687622
• SMILES: C(C1C(=O)NCCN1CCC(C)C)C(=O)N(Cc1c2c(cncc2)ccc1)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1cccc2c1ccnc2)C)C
• InChI: InChI=1S/C22H30N4O2/c1-16(2)8-11-26-12-10-24-22(28)20(26)13-21(27)25(3)15-18-6-4-5-17-14-23-9-7-19(17)18/h4-7,9,14,16,20H,8,10-13,15H2,1-3H3,(H,24,28)
• InChIKey: UXVUSRVNVOJZGQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(isoquinolin-5-ylmethyl)-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-(isoquinolin-5-ylmethyl)-N-methyl-2-[1-(3-methylbutyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-(5-isoquinolinylmethyl)-N-methyl-2-[1-(3-methylbutyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.280988
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48338148
• LogD (pH = 7.4): 1.2481347
• Log P: 1.5879186
• Molar Refractivity: 110.2956 cm^3
• Polarizability: 44.099274 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.01
• LOG S: -1.69
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 6