1-(5-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 835787
• 分子式: C20H18F3NO3S
• 平均质量: 409.4220296
• 单一同位素质量: 409.0959491
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(C(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)C1CCCN(C1)C(=O)c1ccc(s1)C(=O)C
• InChI: InChI=1S/C20H18F3NO3S/c1-12(25)16-7-8-17(28-16)19(27)24-9-3-5-14(11-24)18(26)13-4-2-6-15(10-13)20(21,22)23/h2,4,6-8,10,14H,3,5,9,11H2,1H3
• InChIKey: XSUODDOLIOBSSO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(5-{3-[3-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}thiophen-2-yl)ethanone
• 别名: 1-[5-({3-[3-(trifluoromethyl)benzoyl]-1-piperidinyl}carbonyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.675137
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7353122
• LogD (pH = 7.4): 3.7353122
• Log P: 3.7353122
• 摩尔折射率: 100.0253 cm^3
• 极化性: 36.738438 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: -5.17
• 极化表面积: 54.45 Å^2
• 可自由旋转的化学键: 4