2-{4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 722385
• 分子式: C20H24N4O
• 平均质量: 336.43076
• 单一同位素质量: 336.19501141
• SMILES: c1(N2CCN(CC2)CCOc2c(c(ccc2)C)C)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)CCOc1cccc(c1C)C
• InChI: InChI=1S/C20H24N4O/c1-16-5-3-7-19(17(16)2)25-14-13-23-9-11-24(12-10-23)20-18(15-21)6-4-8-22-20/h3-8H,9-14H2,1-2H3
• InChIKey: ISXDIZSBLCQQEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[2-(2,3-dimethylphenoxy)ethyl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1758513
• LogD (pH = 7.4): 3.6374624
• Log P: 3.832183
• 摩尔折射率: 101.0495 cm^3
• 极化性: 38.05486 Å^3
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.17
• LOG S: -3.62
• 极化表面积: 52.39 Å^2
• 可自由旋转的化学键: 5