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

• ChemBase ID: 597168
• Molecular Formular: C24H32FN3O3
• Molecular Mass: 429.5275832
• Monoisotopic Mass: 429.24277012
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1C2CC3CC1CC(C2)C3)Cc1c(cc(cc1)OC)F
• Canonical SMILES: COc1ccc(c(c1)F)CN1CCNC(=O)C1CC(=O)NC1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C24H32FN3O3/c1-31-19-3-2-16(20(25)11-19)13-28-5-4-26-24(30)21(28)12-22(29)27-23-17-7-14-6-15(9-17)10-18(23)8-14/h2-3,11,14-15,17-18,21,23H,4-10,12-13H2,1H3,(H,26,30)(H,27,29)
• InChIKey: XQFQHXSPBWPAES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.351395
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.9333831
• LogD (pH = 7.4): 2.1389837
• Log P: 2.1423535
• Molar Refractivity: 114.8132 cm^3
• Polarizability: 44.864994 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: 3.76
• LOG S: -2.86
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 5