3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one

• ChemBase ID: 436213
• Molecular Formular: C22H23ClFN3O2
• Molecular Mass: 415.8883232
• Monoisotopic Mass: 415.14628289
• SMILES: C(C(=O)N1Cc2c(CC1)c(Cl)ccc2)C1N(Cc2cc(F)ccc2)CCNC1=O
• Canonical SMILES: Fc1cccc(c1)CN1CCNC(=O)C1CC(=O)N1CCc2c(C1)cccc2Cl
• InChI: InChI=1S/C22H23ClFN3O2/c23-19-6-2-4-16-14-27(9-7-18(16)19)21(28)12-20-22(29)25-8-10-26(20)13-15-3-1-5-17(24)11-15/h1-6,11,20H,7-10,12-14H2,(H,25,29)
• InChIKey: XQHOFJNTSXDUCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
• IUPAC Traditional name: 3-[2-(5-chloro-3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-4-[(3-fluorophenyl)methyl]piperazin-2-one
• Synonyms: 3-[2-(5-chloro-3,4-dihydro-2(1H)-isoquinolinyl)-2-oxoethyl]-4-(3-fluorobenzyl)-2-piperazinone

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.872749
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2090526
• LogD (pH = 7.4): 2.704314
• Log P: 2.7163045
• Molar Refractivity: 110.5235 cm^3
• Polarizability: 42.36978 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: 3.68
• LOG S: -2.73
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4