1-(3-chlorothiophene-2-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine

• ChemBase编号: 602489
• 分子式: C18H15ClF3NO2S
• 平均质量: 401.8304096
• 单一同位素质量: 401.04641207
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)c(ccs1)Cl
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1sccc1Cl
• InChI: InChI=1S/C18H15ClF3NO2S/c19-14-6-8-26-16(14)17(25)23-7-2-4-12(10-23)15(24)11-3-1-5-13(9-11)18(20,21)22/h1,3,5-6,8-9,12H,2,4,7,10H2
• InChIKey: XIIJGRBNAUKQMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-chlorothiophene-2-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• IUPAC传统名: 1-(3-chlorothiophene-2-carbonyl)-3-[3-(trifluoromethyl)benzoyl]piperidine
• 别名: {1-[(3-chloro-2-thienyl)carbonyl]-3-piperidinyl}[3-(trifluoromethyl)phenyl]methanone

理论计算性质

JChem

• Acid pKa: 16.254084
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.64927
• LogD (pH = 7.4): 4.64927
• Log P: 4.64927
• 摩尔折射率: 94.6432 cm^3
• 极化性: 34.94325 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: 4.51
• LOG S: -5.85
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 3