4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-3-[2-oxo-2-(1,2,3,4-tetrahydroisoquinolin-2-yl)ethyl]piperazin-2-one

• ChemBase ID: 689937
• Molecular Formular: C25H29N3O3
• Molecular Mass: 419.51606
• Monoisotopic Mass: 419.2208918
• SMILES: C(C(=O)N1Cc2c(CC1)cccc2)C1C(=O)NCCN1C/C=C/c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1/C=C/CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C25H29N3O3/c1-31-23-11-5-4-8-20(23)10-6-14-27-16-13-26-25(30)22(27)17-24(29)28-15-12-19-7-2-3-9-21(19)18-28/h2-11,22H,12-18H2,1H3,(H,26,30)/b10-6+
• InChIKey: LZRCWTQKQJHVRA-UXBLZVDNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-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-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]piperazin-2-one
• Synonyms: 3-[2-(3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.978141
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.9521832
• LogD (pH = 7.4): 2.4112682
• Log P: 2.4218023
• Molar Refractivity: 122.2841 cm^3
• Polarizability: 46.8541 Å^3
• Polar Surface Area: 61.88 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: 3.45
• LOG S: -2.98
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5