1-(2,5-dimethoxybenzoyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

• ChemBase编号: 717785
• 分子式: C20H25N3O3
• 平均质量: 355.4308
• 单一同位素质量: 355.18959168
• SMILES: c1(C(=O)N2CCN(Cc3ncccc3C)CC2)c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1C(=O)N1CCN(CC1)Cc1ncccc1C)OC
• InChI: InChI=1S/C20H25N3O3/c1-15-5-4-8-21-18(15)14-22-9-11-23(12-10-22)20(24)17-13-16(25-2)6-7-19(17)26-3/h4-8,13H,9-12,14H2,1-3H3
• InChIKey: ZKPOVHLZAPQHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,5-dimethoxybenzoyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• IUPAC传统名: 1-(2,5-dimethoxybenzoyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine
• 别名: 1-(2,5-dimethoxybenzoyl)-4-[(3-methylpyridin-2-yl)methyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4937437
• LogD (pH = 7.4): 1.8961352
• Log P: 1.9047092
• 摩尔折射率: 100.881 cm^3
• 极化性: 38.661102 Å^3
• 极化表面积: 54.9 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: 0
• Log P: 1.75
• LOG S: -1.99
• 极化表面积: 54.9 Å^2
• 可自由旋转的化学键: 5