1-{7-[(4-benzylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one

• ChemBase ID: 622624
• Molecular Formular: C22H27N3O3S
• Molecular Mass: 413.53308
• Monoisotopic Mass: 413.17731274
• SMILES: S(=O)(=O)(N1CCN(CC1)Cc1ccccc1)c1cc2CN(C(=O)C)CCc2cc1
• Canonical SMILES: CC(=O)N1CCc2c(C1)cc(cc2)S(=O)(=O)N1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C22H27N3O3S/c1-18(26)24-10-9-20-7-8-22(15-21(20)17-24)29(27,28)25-13-11-23(12-14-25)16-19-5-3-2-4-6-19/h2-8,15H,9-14,16-17H2,1H3
• InChIKey: VXEKCNLGWQOZQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-[(4-benzylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinolin-2-yl}ethan-1-one
• IUPAC Traditional name: 1-[7-(4-benzylpiperazin-1-ylsulfonyl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• Synonyms: 2-acetyl-7-[(4-benzylpiperazin-1-yl)sulfonyl]-1,2,3,4-tetrahydroisoquinoline

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0700457
• LogD (pH = 7.4): 1.7826988
• Log P: 1.806401
• Molar Refractivity: 114.7955 cm^3
• Polarizability: 44.87743 Å^3
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.46
• LOG S: -4.32
• Polar Surface Area: 60.93 Å^2
• Rotatable Bonds: 3