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

• ChemBase编号: 769792
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: c1(nccc2c1cccc2)OC(CN1CCN(C(=O)C)CC1)CCC=C
• Canonical SMILES: C=CCCC(Oc1nccc2c1cccc2)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)26-21-20-9-6-5-7-18(20)10-11-22-21/h3,5-7,9-11,19H,1,4,8,12-16H2,2H3
• InChIKey: BXTVSCPLSFZXBG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9887784
• LogD (pH = 7.4): 2.5396476
• Log P: 2.7987416
• 摩尔折射率: 103.6573 cm^3
• 极化性: 41.510113 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