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

• ChemBase编号: 452101
• 分子式: C19H24F3N3O2
• 平均质量: 383.4079696
• 单一同位素质量: 383.18206168
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N1CCCCC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCCCC1)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O2/c20-19(21,22)15-7-3-2-6-14(15)13-25-11-8-23-18(27)16(25)12-17(26)24-9-4-1-5-10-24/h2-3,6-7,16H,1,4-5,8-13H2,(H,23,27)
• InChIKey: CULALLFGGACHAP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.720336
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.5757884
• LogD (pH = 7.4): 1.9264435
• Log P: 1.9334109
• 摩尔折射率: 95.6958 cm^3
• 极化性: 36.00325 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: 3.04
• LOG S: -1.39
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4