6-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperazin-2-one

• ChemBase编号: 841298
• 分子式: C16H19F3N4O2
• 平均质量: 356.3428696
• 单一同位素质量: 356.14601053
• SMILES: C1(C(=O)N2CCN(c3cc(C(F)(F)F)ccc3)CC2)NC(=O)CNC1
• Canonical SMILES: O=C1CNCC(N1)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H19F3N4O2/c17-16(18,19)11-2-1-3-12(8-11)22-4-6-23(7-5-22)15(25)13-9-20-10-14(24)21-13/h1-3,8,13,20H,4-7,9-10H2,(H,21,24)
• InChIKey: MIQGJGNZWNWZAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperazin-2-one
• IUPAC传统名: 6-{4-[3-(trifluoromethyl)phenyl]piperazine-1-carbonyl}piperazin-2-one
• 别名: 6-({4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}carbonyl)piperazin-2-one

理论计算性质

JChem

• Acid pKa: 10.985927
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.42092013
• LogD (pH = 7.4): 0.44032446
• Log P: 0.47675073
• 摩尔折射率: 85.4957 cm^3
• 极化性: 31.730947 Å^3
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 0.06
• LOG S: -3.16
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 2