3-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]benzamide

• ChemBase ID: 825238
• Molecular Formular: C21H35N3O2
• Molecular Mass: 361.5215
• Monoisotopic Mass: 361.27292738
• SMILES: C(=O)(NC(CN1CCN(CC1)C)(C)C)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: CN1CCN(CC1)CC(NC(=O)c1cccc(c1)CCC(O)(C)C)(C)C
• InChI: InChI=1S/C21H35N3O2/c1-20(2,16-24-13-11-23(5)12-14-24)22-19(25)18-8-6-7-17(15-18)9-10-21(3,4)26/h6-8,15,26H,9-14,16H2,1-5H3,(H,22,25)
• InChIKey: GRIQSCOEVHHWPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[2-methyl-1-(4-methylpiperazin-1-yl)propan-2-yl]benzamide
• Synonyms: N-[1,1-dimethyl-2-(4-methyl-1-piperazinyl)ethyl]-3-(3-hydroxy-3-methylbutyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.000444
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.34003657
• LogD (pH = 7.4): 1.434432
• Log P: 2.2735097
• Molar Refractivity: 108.3882 cm^3
• Polarizability: 41.811375 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.86
• LOG S: -2.57
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 7