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

• ChemBase编号: 347801
• 分子式: C20H28F3N3O2
• 平均质量: 399.4504296
• 单一同位素质量: 399.21336181
• SMILES: C(C1C(=O)NCCN1CCC(C)C)C(=O)N(Cc1ccc(C(F)(F)F)cc1)C
• Canonical SMILES: CC(CCN1CCNC(=O)C1CC(=O)N(Cc1ccc(cc1)C(F)(F)F)C)C
• InChI: InChI=1S/C20H28F3N3O2/c1-14(2)8-10-26-11-9-24-19(28)17(26)12-18(27)25(3)13-15-4-6-16(7-5-15)20(21,22)23/h4-7,14,17H,8-13H2,1-3H3,(H,24,28)
• InChIKey: WEWXEKZRXPFBDC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.302523
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.71539307
• LogD (pH = 7.4): 2.347281
• Log P: 2.6939628
• 摩尔折射率: 101.976 cm^3
• 极化性: 38.530693 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.22
• LOG S: -3.14
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6