1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one

• ChemBase编号: 365399
• 分子式: C19H18FN3O2S
• 平均质量: 371.4285232
• 单一同位素质量: 371.11037605
• SMILES: c1(nc2c(s1)cccc2)N1CCN(C(=O)Cc2cc(c(cc2)O)F)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1nc2c(s1)cccc2)Cc1ccc(c(c1)F)O
• InChI: InChI=1S/C19H18FN3O2S/c20-14-11-13(5-6-16(14)24)12-18(25)22-7-9-23(10-8-22)19-21-15-3-1-2-4-17(15)26-19/h1-6,11,24H,7-10,12H2
• InChIKey: YPYJILGTCARDGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethan-1-one
• IUPAC传统名: 1-[4-(1,3-benzothiazol-2-yl)piperazin-1-yl]-2-(3-fluoro-4-hydroxyphenyl)ethanone
• 别名: 4-{2-[4-(1,3-benzothiazol-2-yl)-1-piperazinyl]-2-oxoethyl}-2-fluorophenol

理论计算性质

JChem

• Acid pKa: 8.406906
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.6522694
• LogD (pH = 7.4): 3.6128013
• Log P: 3.653256
• 摩尔折射率: 98.2711 cm^3
• 极化性: 38.145737 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 2.45
• LOG S: -3.42
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3