1-(5-chloropyridin-2-yl)-4-(2,6-dimethoxypyridine-3-carbonyl)piperazine

• ChemBase编号: 787060
• 分子式: C17H19ClN4O3
• 平均质量: 362.81076
• 单一同位素质量: 362.11456817
• SMILES: c1(C(=O)N2CCN(c3ncc(cc3)Cl)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCN(CC1)c1ccc(cn1)Cl
• InChI: InChI=1S/C17H19ClN4O3/c1-24-15-6-4-13(16(20-15)25-2)17(23)22-9-7-21(8-10-22)14-5-3-12(18)11-19-14/h3-6,11H,7-10H2,1-2H3
• InChIKey: PVCOLISXQQATMD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-chloropyridin-2-yl)-4-(2,6-dimethoxypyridine-3-carbonyl)piperazine
• IUPAC传统名: 1-(5-chloropyridin-2-yl)-4-(2,6-dimethoxypyridine-3-carbonyl)piperazine
• 别名: 1-(5-chloro-2-pyridinyl)-4-[(2,6-dimethoxy-3-pyridinyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.6139934
• LogD (pH = 7.4): 2.645786
• Log P: 2.6462078
• 摩尔折射率: 95.8363 cm^3
• 极化性: 35.731255 Å^3
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.05
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4