1-(2-methoxyphenyl)-5-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-2-one

• ChemBase编号: 699501
• 分子式: C21H24N2O3S
• 平均质量: 384.49186
• 单一同位素质量: 384.15076364
• SMILES: c1(C(=O)N2CC(=O)N(CC2C)c2c(OC)cccc2)c2c(sc1)CCCC2
• Canonical SMILES: COc1ccccc1N1CC(C)N(CC1=O)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C21H24N2O3S/c1-14-11-23(17-8-4-5-9-18(17)26-2)20(24)12-22(14)21(25)16-13-27-19-10-6-3-7-15(16)19/h4-5,8-9,13-14H,3,6-7,10-12H2,1-2H3
• InChIKey: QSUDRMSDCLVIMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyphenyl)-5-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-2-one
• IUPAC传统名: 1-(2-methoxyphenyl)-5-methyl-4-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperazin-2-one
• 别名: 1-(2-methoxyphenyl)-5-methyl-4-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.233748
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.500104
• LogD (pH = 7.4): 3.500104
• Log P: 3.500104
• 摩尔折射率: 105.8467 cm^3
• 极化性: 40.107178 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.69
• LOG S: -5.15
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 3