2-{4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 609205
• 分子式: C19H23N7O
• 平均质量: 365.43222
• 单一同位素质量: 365.19640839
• SMILES: n1c(N2CCN(c3c(C#N)cccn3)CC2)nccc1N1CC(O)CCC1
• Canonical SMILES: N#Cc1cccnc1N1CCN(CC1)c1nccc(n1)N1CCCC(C1)O
• InChI: InChI=1S/C19H23N7O/c20-13-15-3-1-6-21-18(15)24-9-11-25(12-10-24)19-22-7-5-17(23-19)26-8-2-4-16(27)14-26/h1,3,5-7,16,27H,2,4,8-12,14H2
• InChIKey: JUICDOKZUBIULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[4-(3-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 14.869825
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.1459816
• LogD (pH = 7.4): 2.1762786
• Log P: 2.2856503
• 摩尔折射率: 105.7693 cm^3
• 极化性: 38.239185 Å^3
• 极化表面积: 92.41 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: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.21
• 极化表面积: 92.41 Å^2
• 可自由旋转的化学键: 3