3-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]pyrazine-2-carbonitrile

• ChemBase编号: 642137
• 分子式: C15H22N4O
• 平均质量: 274.36138
• 单一同位素质量: 274.17936134
• SMILES: N1(c2c(C#N)nccn2)CC(CC(C)C)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1nccnc1C#N)CC(C)C
• InChI: InChI=1S/C15H22N4O/c1-12(2)8-15(11-20)4-3-7-19(10-15)14-13(9-16)17-5-6-18-14/h5-6,12,20H,3-4,7-8,10-11H2,1-2H3
• InChIKey: WULUZJREGRYECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]pyrazine-2-carbonitrile
• IUPAC传统名: 3-[3-(hydroxymethyl)-3-(2-methylpropyl)piperidin-1-yl]pyrazine-2-carbonitrile
• 别名: 3-[3-(hydroxymethyl)-3-isobutyl-1-piperidinyl]-2-pyrazinecarbonitrile

理论计算性质

JChem

• Acid pKa: 15.070066
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9710739
• LogD (pH = 7.4): 1.971074
• Log P: 1.971074
• 摩尔折射率: 78.3729 cm^3
• 极化性: 29.825026 Å^3
• 极化表面积: 73.04 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.18
• 极化表面积: 73.04 Å^2
• 可自由旋转的化学键: 4