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

• ChemBase编号: 429234
• 分子式: C23H28N6O2
• 平均质量: 420.50742
• 单一同位素质量: 420.22737417
• SMILES: C1(C(=O)N(CCc2ccccc2)CCC1)(CN1CCN(c2c(C#N)nccn2)CC1)O
• Canonical SMILES: N#Cc1nccnc1N1CCN(CC1)CC1(O)CCCN(C1=O)CCc1ccccc1
• InChI: InChI=1S/C23H28N6O2/c24-17-20-21(26-10-9-25-20)28-15-13-27(14-16-28)18-23(31)8-4-11-29(22(23)30)12-7-19-5-2-1-3-6-19/h1-3,5-6,9-10,31H,4,7-8,11-16,18H2
• InChIKey: AQAZFHCBIHECSL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• IUPAC传统名: 3-(4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile
• 别名: 3-(4-{[3-hydroxy-2-oxo-1-(2-phenylethyl)piperidin-3-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

理论计算性质

JChem

• Acid pKa: 12.44252
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.39906326
• LogD (pH = 7.4): 1.179469
• Log P: 1.4646052
• 摩尔折射率: 118.4971 cm^3
• 极化性: 45.113228 Å^3
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.12
• LOG S: -4.34
• 极化表面积: 96.59 Å^2
• 可自由旋转的化学键: 6