4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one

• ChemBase编号: 729948
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)c2cc(=O)n(cc2)CC)CC1
• Canonical SMILES: CCn1ccc(cc1=O)C(=O)N1CCN(CC1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C19H20N4O2S/c1-2-21-8-7-14(13-17(21)24)18(25)22-9-11-23(12-10-22)19-20-15-5-3-4-6-16(15)26-19/h3-8,13H,2,9-12H2,1H3
• InChIKey: PSFAWSRGSCQBGC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-ethyl-1,2-dihydropyridin-2-one
• IUPAC传统名: 4-[4-(1,3-benzothiazol-2-yl)piperazine-1-carbonyl]-1-ethylpyridin-2-one
• 别名: 4-{[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]carbonyl}-1-ethyl-2(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2350717
• LogD (pH = 7.4): 2.2355194
• Log P: 2.2355251
• 摩尔折射率: 102.398 cm^3
• 极化性: 39.326504 Å^3
• 极化表面积: 56.75 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: 0.93
• LOG S: -2.68
• 极化表面积: 58.44 Å^2
• 可自由旋转的化学键: 3