2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(propan-2-yloxy)ethyl]acetamide

• ChemBase ID: 786354
• Molecular Formular: C19H29N3O4
• Molecular Mass: 363.45126
• Monoisotopic Mass: 363.21580642
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC(C)C)Cc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)CN1CCNC(=O)C1CC(=O)NCCOC(C)C
• InChI: InChI=1S/C19H29N3O4/c1-14(2)26-10-8-20-18(23)12-17-19(24)21-7-9-22(17)13-15-5-4-6-16(11-15)25-3/h4-6,11,14,17H,7-10,12-13H2,1-3H3,(H,20,23)(H,21,24)
• InChIKey: DDMYIPKWXDUVJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(propan-2-yloxy)ethyl]acetamide
• IUPAC Traditional name: N-(2-isopropoxyethyl)-2-{1-[(3-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(2-isopropoxyethyl)-2-[1-(3-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.880098
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.21100655
• LogD (pH = 7.4): 0.5248796
• Log P: 0.5502564
• Molar Refractivity: 99.3575 cm^3
• Polarizability: 38.86442 Å^3
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -1.11
• Polar Surface Area: 79.9 Å^2
• Rotatable Bonds: 7