3-[2-(5-chloro-1,2,3,4-tetrahydroisoquinolin-2-yl)-2-oxoethyl]-4-(2,3-dihydro-1H-inden-2-yl)piperazin-2-one

• ChemBase ID: 690437
• Molecular Formular: C24H26ClN3O2
• Molecular Mass: 423.93514
• Monoisotopic Mass: 423.17135477
• SMILES: N1(C(CC(=O)N2Cc3c(CC2)c(Cl)ccc3)C(=O)NCC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(N1CCc2c(C1)cccc2Cl)CC1C(=O)NCCN1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C24H26ClN3O2/c25-21-7-3-6-18-15-27(10-8-20(18)21)23(29)14-22-24(30)26-9-11-28(22)19-12-16-4-1-2-5-17(16)13-19/h1-7,19,22H,8-15H2,(H,26,30)
• InChIKey: CKORUXPRTVZTDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.571935
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3375957
• LogD (pH = 7.4): 2.778799
• Log P: 2.9619193
• Molar Refractivity: 118.0419 cm^3
• Polarizability: 45.4839 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -3.22
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 3