3-[1-(2-hydroxyacetyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one

• ChemBase编号: 489447
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CO)CC(CCC(=O)N2CCN(c3ncccc3)CC2)CCC1
• Canonical SMILES: OCC(=O)N1CCCC(C1)CCC(=O)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C19H28N4O3/c24-15-19(26)23-9-3-4-16(14-23)6-7-18(25)22-12-10-21(11-13-22)17-5-1-2-8-20-17/h1-2,5,8,16,24H,3-4,6-7,9-15H2
• InChIKey: XFYQCBGGLJSMTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-hydroxyacetyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-[1-(2-hydroxyacetyl)piperidin-3-yl]-1-[4-(pyridin-2-yl)piperazin-1-yl]propan-1-one
• 别名: 2-oxo-2-{3-[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]piperidin-1-yl}ethanol

理论计算性质

JChem

• Acid pKa: 13.632769
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.7275538
• LogD (pH = 7.4): 0.097548254
• Log P: 0.13948469
• 摩尔折射率: 99.7633 cm^3
• 极化性: 37.958607 Å^3
• 极化表面积: 76.98 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: 4
• 质子供体: 1
• Log P: -0.15
• LOG S: -3.01
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 5