3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}pyrazine-2-carbonitrile

• ChemBase编号: 627213
• 分子式: C15H16N4OS
• 平均质量: 300.37874
• 单一同位素质量: 300.10448215
• SMILES: c1(N2CCC(C(c3sccc3)O)CC2)c(C#N)nccn1
• Canonical SMILES: N#Cc1nccnc1N1CCC(CC1)C(c1cccs1)O
• InChI: InChI=1S/C15H16N4OS/c16-10-12-15(18-6-5-17-12)19-7-3-11(4-8-19)14(20)13-2-1-9-21-13/h1-2,5-6,9,11,14,20H,3-4,7-8H2
• InChIKey: HPUJXIFQUSJVQU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}pyrazine-2-carbonitrile
• IUPAC传统名: 3-{4-[hydroxy(thiophen-2-yl)methyl]piperidin-1-yl}pyrazine-2-carbonitrile
• 别名: 3-{4-[hydroxy(2-thienyl)methyl]-1-piperidinyl}-2-pyrazinecarbonitrile

理论计算性质

JChem

• Acid pKa: 13.816729
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9581307
• LogD (pH = 7.4): 1.9581306
• Log P: 1.9581307
• 摩尔折射率: 81.5509 cm^3
• 极化性: 30.726131 Å^3
• 极化表面积: 73.04 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: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.78
• 极化表面积: 73.04 Å^2
• 可自由旋转的化学键: 3