1-{4-[2-(1,3-benzothiazol-2-yloxy)hex-5-en-1-yl]piperazin-1-yl}ethan-1-one

• ChemBase编号: 399465
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(nc2c(s1)cccc2)OC(CN1CCN(C(=O)C)CC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nc2c(s1)cccc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C19H25N3O2S/c1-3-4-7-16(14-21-10-12-22(13-11-21)15(2)23)24-19-20-17-8-5-6-9-18(17)25-19/h3,5-6,8-9,16H,1,4,7,10-14H2,2H3
• InChIKey: YNYYQYFOXXZVMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(1,3-benzothiazol-2-yloxy)hex-5-en-1-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(1,3-benzothiazol-2-yloxy)hex-5-en-1-yl]piperazin-1-yl}ethanone
• 别名: 2-({1-[(4-acetylpiperazin-1-yl)methyl]pent-4-en-1-yl}oxy)-1,3-benzothiazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8892963
• LogD (pH = 7.4): 3.1487591
• Log P: 3.2569556
• 摩尔折射率: 99.5945 cm^3
• 极化性: 40.176422 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.19
• LOG S: -5.4
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7