1-(cyclopent-1-ene-1-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 533668
• 分子式: C19H20F3NO2
• 平均质量: 351.3628096
• 单一同位素质量: 351.14461355
• SMILES: N1(C(=O)C2=CCCC2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: O=C(C1=CCCC1)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H20F3NO2/c20-19(21,22)16-9-7-13(8-10-16)17(24)15-6-3-11-23(12-15)18(25)14-4-1-2-5-14/h4,7-10,15H,1-3,5-6,11-12H2
• InChIKey: KSCYZDSRLPNIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-1-ene-1-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(cyclopent-1-ene-1-carbonyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: [1-(1-cyclopenten-1-ylcarbonyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.350576
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.797489
• LogD (pH = 7.4): 3.7974906
• Log P: 3.7974906
• 摩尔折射率: 89.7551 cm^3
• 极化性: 33.043163 Å^3
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.32
• LOG S: -5.22
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3