3-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1λ6-thiophene-1,1-dione

• ChemBase编号: 648700
• 分子式: C19H23NO4S
• 平均质量: 361.45522
• 单一同位素质量: 361.13477922
• SMILES: S1(=O)(=O)C=CC(C1)CC(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)(C(=O)C)c1ccccc1)CC1C=CS(=O)(=O)C1
• InChI: InChI=1S/C19H23NO4S/c1-15(21)19(17-5-3-2-4-6-17)8-10-20(11-9-19)18(22)13-16-7-12-25(23,24)14-16/h2-7,12,16H,8-11,13-14H2,1H3
• InChIKey: RFQQGGXOGWVZRI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• IUPAC传统名: 3-[2-(4-acetyl-4-phenylpiperidin-1-yl)-2-oxoethyl]-2,3-dihydro-1λ^6-thiophene-1,1-dione
• 别名: 1-{1-[(1,1-dioxido-2,3-dihydro-3-thienyl)acetyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 14.801127
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.7189307
• LogD (pH = 7.4): 0.71893114
• Log P: 0.71893114
• 摩尔折射率: 96.8111 cm^3
• 极化性: 38.037468 Å^3
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.04
• LOG S: -2.72
• 极化表面积: 71.52 Å^2
• 可自由旋转的化学键: 4