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

• ChemBase编号: 583522
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: N1(C(=O)C)CCN(CC(Oc2nc3c(cc2)cccc3)CCC=C)CC1
• Canonical SMILES: C=CCCC(Oc1ccc2c(n1)cccc2)CN1CCN(CC1)C(=O)C
• InChI: InChI=1S/C21H27N3O2/c1-3-4-8-19(16-23-12-14-24(15-13-23)17(2)25)26-21-11-10-18-7-5-6-9-20(18)22-21/h3,5-7,9-11,19H,1,4,8,12-16H2,2H3
• InChIKey: KBZIMOHUBZHGNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(quinolin-2-yloxy)hex-5-en-1-yl]piperazin-1-yl}ethan-1-one
• IUPAC传统名: 1-{4-[2-(quinolin-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)quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4594535
• LogD (pH = 7.4): 2.9627213
• Log P: 3.184592
• 摩尔折射率: 103.2853 cm^3
• 极化性: 41.512344 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: 3.43
• LOG S: -4.71
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 7