N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 466464
• 分子式: C22H23F4N3O2
• 平均质量: 437.4305328
• 单一同位素质量: 437.17263987
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1cc(C(F)(F)F)ccc1F)Cc1ccc(cc1)C
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1)C)NCc1cc(ccc1F)C(F)(F)F
• InChI: InChI=1S/C22H23F4N3O2/c1-14-2-4-15(5-3-14)13-29-9-8-27-21(31)19(29)11-20(30)28-12-16-10-17(22(24,25)26)6-7-18(16)23/h2-7,10,19H,8-9,11-13H2,1H3,(H,27,31)(H,28,30)
• InChIKey: PMRGSMXOHLJZQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-{[2-fluoro-5-(trifluoromethyl)phenyl]methyl}-2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-[2-fluoro-5-(trifluoromethyl)benzyl]-2-[1-(4-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.588203
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1640224
• LogD (pH = 7.4): 3.1836233
• Log P: 3.2399652
• 摩尔折射率: 108.5273 cm^3
• 极化性: 40.415527 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.34
• LOG S: -3.9
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6