N-[2-oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethyl]acetamide

• ChemBase编号: 556991
• 分子式: C20H27F3N4O2
• 平均质量: 412.4491896
• 单一同位素质量: 412.20861078
• SMILES: N1(C(=O)CNC(=O)C)CC(N2CCN(c3cc(C(F)(F)F)ccc3)CC2)CCC1
• Canonical SMILES: CC(=O)NCC(=O)N1CCCC(C1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H27F3N4O2/c1-15(28)24-13-19(29)27-7-3-6-18(14-27)26-10-8-25(9-11-26)17-5-2-4-16(12-17)20(21,22)23/h2,4-5,12,18H,3,6-11,13-14H2,1H3,(H,24,28)
• InChIKey: GAYKIBOTIYKBGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethyl]acetamide
• IUPAC传统名: N-[2-oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}piperidin-1-yl)ethyl]acetamide
• 别名: N-[2-oxo-2-(3-{4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}-1-piperidinyl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 13.275391
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.686716
• LogD (pH = 7.4): 0.99192995
• Log P: 1.4120779
• 摩尔折射率: 104.8154 cm^3
• 极化性: 38.99484 Å^3
• 极化表面积: 55.89 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: 1.86
• LOG S: -2.93
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 4