1-[1-(5-ethylthiophene-3-carbonyl)piperidin-3-yl]-2-phenylethan-1-one

• ChemBase编号: 340759
• 分子式: C20H23NO2S
• 平均质量: 341.46712
• 单一同位素质量: 341.14494998
• SMILES: c1(C(=O)N2CC(C(=O)Cc3ccccc3)CCC2)cc(sc1)CC
• Canonical SMILES: CCc1scc(c1)C(=O)N1CCCC(C1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C20H23NO2S/c1-2-18-12-17(14-24-18)20(23)21-10-6-9-16(13-21)19(22)11-15-7-4-3-5-8-15/h3-5,7-8,12,14,16H,2,6,9-11,13H2,1H3
• InChIKey: ABYSWWCATJUFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-ethylthiophene-3-carbonyl)piperidin-3-yl]-2-phenylethan-1-one
• IUPAC传统名: 1-[1-(5-ethylthiophene-3-carbonyl)piperidin-3-yl]-2-phenylethanone
• 别名: 1-{1-[(5-ethyl-3-thienyl)carbonyl]-3-piperidinyl}-2-phenylethanone

理论计算性质

JChem

• Acid pKa: 15.395801
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.535093
• LogD (pH = 7.4): 4.5350933
• Log P: 4.5350933
• 摩尔折射率: 98.1168 cm^3
• 极化性: 37.251472 Å^3
• 极化表面积: 37.38 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: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.56
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5