1-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}isoquinoline

• ChemBase编号: 363136
• 分子式: C21H24N4
• 平均质量: 332.44206
• 单一同位素质量: 332.20009679
• SMILES: c1(N2CCN(Cc3ncc(cc3)CC)CC2)c2c(ccn1)cccc2
• Canonical SMILES: CCc1ccc(nc1)CN1CCN(CC1)c1nccc2c1cccc2
• InChI: InChI=1S/C21H24N4/c1-2-17-7-8-19(23-15-17)16-24-11-13-25(14-12-24)21-20-6-4-3-5-18(20)9-10-22-21/h3-10,15H,2,11-14,16H2,1H3
• InChIKey: HCBLSFCHRFFBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}isoquinoline
• IUPAC传统名: 1-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}isoquinoline
• 别名: 1-{4-[(5-ethylpyridin-2-yl)methyl]piperazin-1-yl}isoquinoline

理论计算性质

JChem

• 摩尔折射率: 102.7192 cm^3
• 极化性: 40.46097 Å^3
• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2490928
• LogD (pH = 7.4): 3.766049
• Log P: 3.8409338

Provided by Chembridge

• 极化表面积: 32.26 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 3.07
• LOG S: -1.94