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

• ChemBase ID: 460022
• Molecular Formular: C22H26FN3O3
• Molecular Mass: 399.4585432
• Monoisotopic Mass: 399.19581993
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1cc(OC)ccc1)Cc1cc(F)ccc1
• Canonical SMILES: COc1cccc(c1)CCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)F
• InChI: InChI=1S/C22H26FN3O3/c1-29-19-7-3-4-16(13-19)8-9-24-21(27)14-20-22(28)25-10-11-26(20)15-17-5-2-6-18(23)12-17/h2-7,12-13,20H,8-11,14-15H2,1H3,(H,24,27)(H,25,28)
• InChIKey: AFDNSQPKTIKTBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.405214
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.4682004
• LogD (pH = 7.4): 1.9675509
• Log P: 1.9796852
• Molar Refractivity: 108.7306 cm^3
• Polarizability: 41.895 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.06
• LOG S: -2.35
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7