N-(cyclopropylmethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 420268
• Molecular Formular: C18H24FN3O3
• Molecular Mass: 349.3998632
• Monoisotopic Mass: 349.18016986
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CC1)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NCC1CC1
• InChI: InChI=1S/C18H24FN3O3/c1-25-14-5-4-13(15(19)8-14)11-22-7-6-20-18(24)16(22)9-17(23)21-10-12-2-3-12/h4-5,8,12,16H,2-3,6-7,9-11H2,1H3,(H,20,24)(H,21,23)
• InChIKey: NHRRUKLPPZSKLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(cyclopropylmethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-(cyclopropylmethyl)-2-{1-[(2-fluoro-4-methoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(cyclopropylmethyl)-2-[1-(2-fluoro-4-methoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.233928
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.51901513
• LogD (pH = 7.4): 0.74336076
• Log P: 0.7471281
• Molar Refractivity: 91.305 cm^3
• Polarizability: 35.300526 Å^3
• Polar Surface Area: 70.67 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: 0.23
• LOG S: -3.25
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7