3-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide

• ChemBase ID: 370068
• Molecular Formular: C19H29N3O3
• Molecular Mass: 347.45186
• Monoisotopic Mass: 347.2208918
• SMILES: C(=O)(c1cc(CCC(O)(C)C)ccc1)NCCCN1CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)CCCNC(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C19H29N3O3/c1-19(2,25)8-7-15-5-3-6-16(13-15)18(24)21-9-4-11-22-12-10-20-17(23)14-22/h3,5-6,13,25H,4,7-12,14H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: OXMDRYKAZLCGHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
• IUPAC Traditional name: 3-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxopiperazin-1-yl)propyl]benzamide
• Synonyms: 3-(3-hydroxy-3-methylbutyl)-N-[3-(3-oxo-1-piperazinyl)propyl]benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.914519
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.31654587
• LogD (pH = 7.4): 0.48200488
• Log P: 0.5123901
• Molar Refractivity: 98.981 cm^3
• Polarizability: 37.81229 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.27
• LOG S: -2.81
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 8