6-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]piperazin-2-one

• ChemBase编号: 786966
• 分子式: C15H16F3N3O2
• 平均质量: 327.3016496
• 单一同位素质量: 327.11946143
• SMILES: N1(C(=O)C2NC(=O)CNC2)Cc2c(c(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C1CNCC(N1)C(=O)N1CCc2c(C1)cccc2C(F)(F)F
• InChI: InChI=1S/C15H16F3N3O2/c16-15(17,18)11-3-1-2-9-8-21(5-4-10(9)11)14(23)12-6-19-7-13(22)20-12/h1-3,12,19H,4-8H2,(H,20,22)
• InChIKey: MIDYMZDYSQMECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[5-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl]piperazin-2-one
• IUPAC传统名: 6-[5-(trifluoromethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]piperazin-2-one
• 别名: 6-{[5-(trifluoromethyl)-3,4-dihydroisoquinolin-2(1H)-yl]carbonyl}piperazin-2-one

理论计算性质

JChem

• Acid pKa: 9.417838
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.3944029
• LogD (pH = 7.4): 0.46128562
• Log P: 0.5028726
• 摩尔折射率: 76.8693 cm^3
• 极化性: 28.741705 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.05
• LOG S: -2.94
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 1