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

• ChemBase编号: 548044
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: c1(C(=O)N2CCN(c3cc(nc(c3)C)C)CC2)c(nc(cc1)OC)OC
• Canonical SMILES: COc1nc(OC)ccc1C(=O)N1CCN(CC1)c1cc(C)nc(c1)C
• InChI: InChI=1S/C19H24N4O3/c1-13-11-15(12-14(2)20-13)22-7-9-23(10-8-22)19(24)16-5-6-17(25-3)21-18(16)26-4/h5-6,11-12H,7-10H2,1-4H3
• InChIKey: BPEQBRHNZFMZPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.20096055
• LogD (pH = 7.4): 0.098373175
• Log P: 1.710446
• 摩尔折射率: 99.901 cm^3
• 极化性: 37.330868 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: 2.45
• LOG S: -3.89
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 4