1-(3-ethynylbenzoyl)-3-[4-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 350554
• 分子式: C22H18F3NO2
• 平均质量: 385.3790296
• 单一同位素质量: 385.12896348
• SMILES: N1(C(=O)c2cc(C#C)ccc2)CC(C(=O)c2ccc(C(F)(F)F)cc2)CCC1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C22H18F3NO2/c1-2-15-5-3-6-17(13-15)21(28)26-12-4-7-18(14-26)20(27)16-8-10-19(11-9-16)22(23,24)25/h1,3,5-6,8-11,13,18H,4,7,12,14H2
• InChIKey: AAQMCUKSSFKMQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethynylbenzoyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(3-ethynylbenzoyl)-3-[4-(trifluoromethyl)benzoyl]piperidine
• 别名: [1-(3-ethynylbenzoyl)-3-piperidinyl][4-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.350431
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.283179
• LogD (pH = 7.4): 4.2831793
• Log P: 4.2831793
• 摩尔折射率: 98.1208 cm^3
• 极化性: 36.718422 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: 4.24
• LOG S: -6.33
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 4