1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-phenoxypropan-1-one

• ChemBase编号: 493646
• 分子式: C20H25N3O2
• 平均质量: 339.4314
• 单一同位素质量: 339.19467706
• SMILES: N1(c2cc(nc(c2)C)C)CCN(C(=O)CCOc2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1cc(C)nc(c1)C)CCOc1ccccc1
• InChI: InChI=1S/C20H25N3O2/c1-16-14-18(15-17(2)21-16)22-9-11-23(12-10-22)20(24)8-13-25-19-6-4-3-5-7-19/h3-7,14-15H,8-13H2,1-2H3
• InChIKey: RPXZZIAATIZKPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-phenoxypropan-1-one
• IUPAC传统名: 1-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-3-phenoxypropan-1-one
• 别名: 1-(2,6-dimethyl-4-pyridinyl)-4-(3-phenoxypropanoyl)piperazine

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.042884264
• LogD (pH = 7.4): 0.34221405
• Log P: 1.9542878
• 摩尔折射率: 98.4955 cm^3
• 极化性: 37.736244 Å^3
• 极化表面积: 45.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 2.78
• LOG S: -4.05
• 极化表面积: 45.67 Å^2