1-(oxane-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase编号: 535519
• 分子式: C17H21F3N2O2
• 平均质量: 342.3560496
• 单一同位素质量: 342.15551258
• SMILES: C(c1cc(N2CCN(C(=O)C3OCCCC3)CC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(C1CCCCO1)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H21F3N2O2/c18-17(19,20)13-4-3-5-14(12-13)21-7-9-22(10-8-21)16(23)15-6-1-2-11-24-15/h3-5,12,15H,1-2,6-11H2
• InChIKey: PASFBGNCCFKDOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(oxane-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC传统名: 1-(oxane-2-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine
• 别名: 1-(tetrahydro-2H-pyran-2-ylcarbonyl)-4-[3-(trifluoromethyl)phenyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9208622
• LogD (pH = 7.4): 2.9213467
• Log P: 2.9213529
• 摩尔折射率: 85.1223 cm^3
• 极化性: 31.448807 Å^3
• 极化表面积: 32.78 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: 2
• 质子供体: 0
• Log P: 2.49
• LOG S: -3.82
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3