3-{4-[2-(azepan-1-yl)acetyl]piperazin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 738476
• 分子式: C17H24N6O
• 平均质量: 328.41206
• 单一同位素质量: 328.20115942
• SMILES: c1(N2CCN(C(=O)CN3CCCCCC3)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)C(=O)CN1CCCCCC1
• InChI: InChI=1S/C17H24N6O/c18-13-15-17(20-6-5-19-15)23-11-9-22(10-12-23)16(24)14-21-7-3-1-2-4-8-21/h5-6H,1-4,7-12,14H2
• InChIKey: GJBXVBMQIGOCGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -2.0434806
• LogD (pH = 7.4): -0.27782285
• Log P: 0.74279606
• 摩尔折射率: 92.3292 cm^3
• 极化性: 34.906406 Å^3
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.69
• LOG S: -2.45
• 极化表面积: 76.36 Å^2
• 可自由旋转的化学键: 3