N-cyclopropyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 605964
• Molecular Formular: C18H25N3O3
• Molecular Mass: 331.4094
• Monoisotopic Mass: 331.18959168
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NC1CC1
• InChI: InChI=1S/C18H25N3O3/c1-12-9-13(3-6-16(12)24-2)11-21-8-7-19-18(23)15(21)10-17(22)20-14-4-5-14/h3,6,9,14-15H,4-5,7-8,10-11H2,1-2H3,(H,19,23)(H,20,22)
• InChIKey: JUHVBEWJXYBZQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclopropyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-cyclopropyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-cyclopropyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.985699
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0098208655
• LogD (pH = 7.4): 0.77372366
• Log P: 0.80283487
• Molar Refractivity: 91.399 cm^3
• Polarizability: 35.519436 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.67
• LOG S: -1.33
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5