4-(1,3-benzothiazole-6-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 794623
• 分子式: C20H19N3O2S
• 平均质量: 365.44876
• 单一同位素质量: 365.11979786
• SMILES: N1(C(=O)c2cc3scnc3cc2)CC(=O)N(CC1C)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CC(C)N(CC1=O)C(=O)c1ccc2c(c1)scn2
• InChI: InChI=1S/C20H19N3O2S/c1-13-3-6-16(7-4-13)23-10-14(2)22(11-19(23)24)20(25)15-5-8-17-18(9-15)26-12-21-17/h3-9,12,14H,10-11H2,1-2H3
• InChIKey: SUYMFBKDQJUWMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1,3-benzothiazole-6-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 4-(1,3-benzothiazole-6-carbonyl)-5-methyl-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-(1,3-benzothiazol-6-ylcarbonyl)-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.283332
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.9462142
• LogD (pH = 7.4): 2.946286
• Log P: 2.946287
• 摩尔折射率: 100.9693 cm^3
• 极化性: 39.490673 Å^3
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.9
• LOG S: -3.49
• 极化表面积: 53.51 Å^2
• 可自由旋转的化学键: 2