3-{4-[2-(3-ethoxyphenoxy)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 352416
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(N2CCN(CC2)CCOc2cc(OCC)ccc2)c(C#N)nccn1
• Canonical SMILES: CCOc1cccc(c1)OCCN1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C19H23N5O2/c1-2-25-16-4-3-5-17(14-16)26-13-12-23-8-10-24(11-9-23)19-18(15-20)21-6-7-22-19/h3-7,14H,2,8-13H2,1H3
• InChIKey: PMRTWUVAEHWQRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[2-(3-ethoxyphenoxy)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[2-(3-ethoxyphenoxy)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[2-(3-ethoxyphenoxy)ethyl]piperazin-1-yl}pyrazine-2-carbonitrile

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.8017224
• LogD (pH = 7.4): 2.0636966
• Log P: 2.1726546
• 摩尔折射率: 99.65 cm^3
• 极化性: 37.99732 Å^3
• 极化表面积: 74.51 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: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -2.87
• 极化表面积: 74.51 Å^2
• 可自由旋转的化学键: 7