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

• ChemBase编号: 825683
• 分子式: C17H20ClF3N2O2
• 平均质量: 376.8011096
• 单一同位素质量: 376.11654023
• SMILES: c1(C(F)(F)F)cc(N2CCN(C(=O)C3CCOCC3)CC2)ccc1Cl
• Canonical SMILES: O=C(C1CCOCC1)N1CCN(CC1)c1ccc(c(c1)C(F)(F)F)Cl
• InChI: InChI=1S/C17H20ClF3N2O2/c18-15-2-1-13(11-14(15)17(19,20)21)22-5-7-23(8-6-22)16(24)12-3-9-25-10-4-12/h1-2,11-12H,3-10H2
• InChIKey: COFDFGBUFCRQJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.058071
• LogD (pH = 7.4): 3.0582008
• Log P: 3.0582025
• 摩尔折射率: 90.3371 cm^3
• 极化性: 33.414333 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: 3.28
• LOG S: -4.75
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 3