3-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 726294
• 分子式: C18H20ClN5O2
• 平均质量: 373.8367
• 单一同位素质量: 373.13055259
• SMILES: c1(N2CCN(Cc3c(c(c(cc3)OC)OC)Cl)CC2)c(C#N)nccn1
• Canonical SMILES: COc1c(OC)ccc(c1Cl)CN1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C18H20ClN5O2/c1-25-15-4-3-13(16(19)17(15)26-2)12-23-7-9-24(10-8-23)18-14(11-20)21-5-6-22-18/h3-6H,7-10,12H2,1-2H3
• InChIKey: PRNLGEGCIMWKPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[(2-chloro-3,4-dimethoxyphenyl)methyl]piperazin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-[4-(2-chloro-3,4-dimethoxybenzyl)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): 1.7791708
• LogD (pH = 7.4): 2.3283272
• Log P: 2.3426437
• 摩尔折射率: 100.2298 cm^3
• 极化性: 38.0759 Å^3
• 极化表面积: 74.51 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: 6
• 质子供体: 0
• Log P: 1.52
• LOG S: -2.48
• 极化表面积: 74.51 Å^2
• 可自由旋转的化学键: 5