N-[(3,5-dimethoxyphenyl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase ID: 507180
• Molecular Formular: C18H27N3O4
• Molecular Mass: 349.42468
• Monoisotopic Mass: 349.20015636
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(cc(c1)OC)OC)C(C)C
• Canonical SMILES: COc1cc(CNC(=O)CC2C(=O)NCCN2C(C)C)cc(c1)OC
• InChI: InChI=1S/C18H27N3O4/c1-12(2)21-6-5-19-18(23)16(21)10-17(22)20-11-13-7-14(24-3)9-15(8-13)25-4/h7-9,12,16H,5-6,10-11H2,1-4H3,(H,19,23)(H,20,22)
• InChIKey: BLQHVRYQPGFSKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(3,5-dimethoxyphenyl)methyl]-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(3,5-dimethoxyphenyl)methyl]-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• Synonyms: N-(3,5-dimethoxybenzyl)-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.719627
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1632231
• LogD (pH = 7.4): 0.2640239
• Log P: 0.43956062
• Molar Refractivity: 94.7772 cm^3
• Polarizability: 37.011505 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.94
• LOG S: -0.77
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 4