3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one

• ChemBase编号: 515931
• 分子式: C20H26F3N3O2
• 平均质量: 397.4345496
• 单一同位素质量: 397.19771175
• SMILES: C(C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O)C(=O)N1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O2/c1-14-5-8-25(9-6-14)18(27)12-17-19(28)24-7-10-26(17)13-15-3-2-4-16(11-15)20(21,22)23/h2-4,11,14,17H,5-10,12-13H2,1H3,(H,24,28)
• InChIKey: KXIHZGZPYSSTHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• IUPAC传统名: 3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-one
• 别名: 3-[2-(4-methyl-1-piperidinyl)-2-oxoethyl]-4-[3-(trifluoromethyl)benzyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 12.78213
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9450989
• LogD (pH = 7.4): 2.2155974
• Log P: 2.22043
• 摩尔折射率: 100.2444 cm^3
• 极化性: 37.82411 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.56
• LOG S: -2.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4