2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

• ChemBase ID: 333148
• Molecular Formular: C18H21F2N5O3
• Molecular Mass: 393.3878464
• Monoisotopic Mass: 393.161246
• SMILES: c1(nonc1C)CN(C(=O)CC1N(Cc2cc(c(cc2)F)F)CCNC1=O)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(Cc1nonc1C)C)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C18H21F2N5O3/c1-11-15(23-28-22-11)10-24(2)17(26)8-16-18(27)21-5-6-25(16)9-12-3-4-13(19)14(20)7-12/h3-4,7,16H,5-6,8-10H2,1-2H3,(H,21,27)
• InChIKey: KTPVPPLBGHJKKJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(3,4-difluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide
• Synonyms: 2-[1-(3,4-difluorobenzyl)-3-oxo-2-piperazinyl]-N-methyl-N-[(4-methyl-1,2,5-oxadiazol-3-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.396937
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.13763326
• LogD (pH = 7.4): 0.014409077
• Log P: 0.016760578
• Molar Refractivity: 97.0654 cm^3
• Polarizability: 36.139683 Å^3
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 1
• Log P: 1.46
• LOG S: -0.64
• Polar Surface Area: 91.57 Å^2
• Rotatable Bonds: 6