4-[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]-2-methoxypyridine-3-carbonitrile

• ChemBase编号: 530637
• 分子式: C19H28N4O2
• 平均质量: 344.45122
• 单一同位素质量: 344.22122616
• SMILES: c1(c(N2CC(N(CC2)C2CCCCC2)CCO)ccnc1OC)C#N
• Canonical SMILES: OCCC1CN(CCN1C1CCCCC1)c1ccnc(c1C#N)OC
• InChI: InChI=1S/C19H28N4O2/c1-25-19-17(13-20)18(7-9-21-19)22-10-11-23(16(14-22)8-12-24)15-5-3-2-4-6-15/h7,9,15-16,24H,2-6,8,10-12,14H2,1H3
• InChIKey: NYANRBBQSRFIMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]-2-methoxypyridine-3-carbonitrile
• IUPAC传统名: 4-[4-cyclohexyl-3-(2-hydroxyethyl)piperazin-1-yl]-2-methoxypyridine-3-carbonitrile
• 别名: 4-[4-cyclohexyl-3-(2-hydroxyethyl)-1-piperazinyl]-2-methoxynicotinonitrile

理论计算性质

JChem

• Acid pKa: 15.921725
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.63689953
• LogD (pH = 7.4): 1.1163365
• Log P: 2.2325146
• 摩尔折射率: 98.7202 cm^3
• 极化性: 37.71231 Å^3
• 极化表面积: 72.62 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: 5
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.66
• 极化表面积: 72.62 Å^2
• 可自由旋转的化学键: 5