1-(4-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 325506
• 分子式: C20H18F3NO3S
• 平均质量: 409.4220296
• 单一同位素质量: 409.0959491
• SMILES: c1(C(=O)N2CC(C(=O)c3cc(C(F)(F)F)ccc3)CCC2)cc(sc1)C(=O)C
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1csc(c1)C(=O)C
• InChI: InChI=1S/C20H18F3NO3S/c1-12(25)17-9-15(11-28-17)19(27)24-7-3-5-14(10-24)18(26)13-4-2-6-16(8-13)20(21,22)23/h2,4,6,8-9,11,14H,3,5,7,10H2,1H3
• InChIKey: HNGCGLTVHFJDFY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[4-({3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.749736
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6028726
• LogD (pH = 7.4): 3.6028728
• Log P: 3.6028728
• 摩尔折射率: 100.2412 cm^3
• 极化性: 36.73323 Å^3
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.4
• LOG S: -5.18
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4