2-{4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}-N-(propan-2-yl)acetamide

• ChemBase编号: 567917
• 分子式: C18H30N6O2
• 平均质量: 362.4698
• 单一同位素质量: 362.24302423
• SMILES: n1c(N2CCN(CC(=O)NC(C)C)CC2)nccc1N1CCC(CC1)O
• Canonical SMILES: OC1CCN(CC1)c1ccnc(n1)N1CCN(CC1)CC(=O)NC(C)C
• InChI: InChI=1S/C18H30N6O2/c1-14(2)20-17(26)13-22-9-11-24(12-10-22)18-19-6-3-16(21-18)23-7-4-15(25)5-8-23/h3,6,14-15,25H,4-5,7-13H2,1-2H3,(H,20,26)
• InChIKey: AMWDJMSDQBCPKV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}-N-(propan-2-yl)acetamide
• IUPAC传统名: 2-{4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}-N-isopropylacetamide
• 别名: 2-{4-[4-(4-hydroxypiperidin-1-yl)pyrimidin-2-yl]piperazin-1-yl}-N-isopropylacetamide

理论计算性质

JChem

• Acid pKa: 14.765093
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.83461636
• LogD (pH = 7.4): 0.33396983
• Log P: 0.37234563
• 摩尔折射率: 103.5843 cm^3
• 极化性: 38.516396 Å^3
• 极化表面积: 84.83 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: 2
• Log P: -0.07
• LOG S: -3.1
• 极化表面积: 84.83 Å^2
• 可自由旋转的化学键: 5