2-(dimethylamino)-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide

• ChemBase编号: 862725
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)CN(C)C)cccn1
• Canonical SMILES: COc1ccccc1N1CCN(CC1)c1ncccc1CNC(=O)CN(C)C
• InChI: InChI=1S/C21H29N5O2/c1-24(2)16-20(27)23-15-17-7-6-10-22-21(17)26-13-11-25(12-14-26)18-8-4-5-9-19(18)28-3/h4-10H,11-16H2,1-3H3,(H,23,27)
• InChIKey: IDBDEDKKLRBBOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• IUPAC传统名: 2-(dimethylamino)-N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)acetamide
• 别名: N~1~-({2-[4-(2-methoxyphenyl)-1-piperazinyl]-3-pyridinyl}methyl)-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 15.045747
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.79776156
• LogD (pH = 7.4): 1.4969889
• Log P: 1.8747568
• 摩尔折射率: 113.0012 cm^3
• 极化性: 42.39841 Å^3
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.8
• LOG S: -3.18
• 极化表面积: 60.94 Å^2
• 可自由旋转的化学键: 5