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

• ChemBase编号: 482176
• 分子式: C20H20FNO4S
• 平均质量: 389.4405032
• 单一同位素质量: 389.10970735
• SMILES: c1(sc(cc1)C(=O)C)C(=O)N1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)C(=O)c1ccc(s1)C(=O)C)F
• InChI: InChI=1S/C20H20FNO4S/c1-12(23)17-7-8-18(27-17)20(25)22-9-3-4-13(11-22)19(24)15-10-14(21)5-6-16(15)26-2/h5-8,10,13H,3-4,9,11H2,1-2H3
• InChIKey: TWVPYYJAQJLNIS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.64271
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8424945
• LogD (pH = 7.4): 2.8424942
• Log P: 2.8424945
• 摩尔折射率: 100.7312 cm^3
• 极化性: 37.831512 Å^3
• 极化表面积: 63.68 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: 4
• 质子供体: 0
• Log P: 2.79
• LOG S: -3.88
• 极化表面积: 63.68 Å^2
• 可自由旋转的化学键: 4