4-(naphthalen-2-ylmethyl)-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one

• ChemBase ID: 517568
• Molecular Formular: C26H27N3O2
• Molecular Mass: 413.51148
• Monoisotopic Mass: 413.21032712
• SMILES: C(C(=O)N1Cc2c(CC1)cccc2)C1N(Cc2cc3c(cc2)cccc3)CCNC1=O
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2)CC1C(=O)NCCN1Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C26H27N3O2/c30-25(29-13-11-21-6-2-4-8-23(21)18-29)16-24-26(31)27-12-14-28(24)17-19-9-10-20-5-1-3-7-22(20)15-19/h1-10,15,24H,11-14,16-18H2,(H,27,31)
• InChIKey: LBBOKWLQIDKWJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(naphthalen-2-ylmethyl)-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one
• IUPAC Traditional name: 3-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-(naphthalen-2-ylmethyl)piperazin-2-one
• Synonyms: 3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(2-naphthylmethyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.283673
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7289494
• LogD (pH = 7.4): 2.8790295
• Log P: 2.9590347
• Molar Refractivity: 121.9525 cm^3
• Polarizability: 48.358597 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.0
• LOG S: -3.0
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4