N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide

• ChemBase ID: 574639
• Molecular Formular: C27H36N4O2
• Molecular Mass: 448.60034
• Monoisotopic Mass: 448.28382641
• SMILES: C(C1C(=O)NCCN1CCCc1ccccc1)C(=O)N(CCN1Cc2c(CC1)cccc2)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCN1CCc2c(C1)cccc2)C)CCCc1ccccc1
• InChI: InChI=1S/C27H36N4O2/c1-29(18-19-30-16-13-23-11-5-6-12-24(23)21-30)26(32)20-25-27(33)28-14-17-31(25)15-7-10-22-8-3-2-4-9-22/h2-6,8-9,11-12,25H,7,10,13-21H2,1H3,(H,28,33)
• InChIKey: XZONYBJLGXCHLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]-N-[2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]acetamide
• IUPAC Traditional name: N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)ethyl]-N-methyl-2-[3-oxo-1-(3-phenylpropyl)piperazin-2-yl]acetamide
• Synonyms: N-[2-(3,4-dihydro-2(1H)-isoquinolinyl)ethyl]-N-methyl-2-[3-oxo-1-(3-phenylpropyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.346423
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2902914
• LogD (pH = 7.4): 1.9056143
• Log P: 2.7214322
• Molar Refractivity: 132.8774 cm^3
• Polarizability: 51.41099 Å^3
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.62
• LOG S: -2.5
• Polar Surface Area: 55.89 Å^2
• Rotatable Bonds: 9