3-(4-{[3-hydroxy-1-(2-methoxyethyl)-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)pyrazine-2-carbonitrile

• ChemBase编号: 711238
• 分子式: C18H26N6O3
• 平均质量: 374.43744
• 单一同位素质量: 374.20663872
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCN(c2c(C#N)nccn2)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(CC1)c1nccnc1C#N
• InChI: InChI=1S/C18H26N6O3/c1-27-12-11-24-6-2-3-18(26,17(24)25)14-22-7-9-23(10-8-22)16-15(13-19)20-4-5-21-16/h4-5,26H,2-3,6-12,14H2,1H3
• InChIKey: HALBCNKTWRAUFW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 12.44195
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): -2.4591727
• LogD (pH = 7.4): -0.88064075
• Log P: -0.5955046
• 摩尔折射率: 100.173 cm^3
• 极化性: 38.11052 Å^3

Provided by Chembridge

• 极化表面积: 105.82 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 7
• 质子供体: 1
• Log P: -0.06
• LOG S: -3.45