1-[1-(5-methylthiophene-3-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one

• ChemBase编号: 629792
• 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)CCc3ccccc3)CCC2)cc(sc1)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)c1csc(c1)C)CCc1ccccc1
• InChI: InChI=1S/C20H23NO2S/c1-15-12-18(14-24-15)20(23)21-11-5-8-17(13-21)19(22)10-9-16-6-3-2-4-7-16/h2-4,6-7,12,14,17H,5,8-11,13H2,1H3
• InChIKey: WIRBXUGEFBTBMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(5-methylthiophene-3-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• IUPAC传统名: 1-[1-(5-methylthiophene-3-carbonyl)piperidin-3-yl]-3-phenylpropan-1-one
• 别名: 1-{1-[(5-methyl-3-thienyl)carbonyl]-3-piperidinyl}-3-phenyl-1-propanone

理论计算性质

JChem

• Acid pKa: 19.648207
• 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: 98.1938 cm^3
• 极化性: 37.25257 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: 3.01
• LOG S: -4.26
• 极化表面积: 37.38 Å^2
• 可自由旋转的化学键: 5