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

• ChemBase编号: 570216
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: c1(N2CCN(C(=O)CCN3OCCCC3)CC2)c(C#N)cccn1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)C(=O)CCN1CCCCO1
• InChI: InChI=1S/C17H23N5O2/c18-14-15-4-3-6-19-17(15)21-11-9-20(10-12-21)16(23)5-8-22-7-1-2-13-24-22/h3-4,6H,1-2,5,7-13H2
• InChIKey: HOKGPRYMBPXXIE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 91.3077 cm^3
• 极化性: 34.649773 Å^3
• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.53405774
• LogD (pH = 7.4): 0.5355397
• Log P: 0.5355586

Provided by Chembridge

• 极化表面积: 72.7 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 5
• 质子供体: 0
• Log P: 0.26
• LOG S: -3.4