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

• ChemBase编号: 390293
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(N2CCN(c3c(OC)cccc3)CC2)c(CNC(=O)CNC)cccn1
• Canonical SMILES: CNCC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C20H27N5O2/c1-21-15-19(26)23-14-16-6-5-9-22-20(16)25-12-10-24(11-13-25)17-7-3-4-8-18(17)27-2/h3-9,21H,10-15H2,1-2H3,(H,23,26)
• InChIKey: RMPOMBLUAKWRDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-(methylamino)acetamide
• IUPAC传统名: N-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-2-(methylamino)acetamide
• 别名: N~1~-({2-[4-(2-methoxyphenyl)piperazin-1-yl]pyridin-3-yl}methyl)-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 14.994711
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.1591718
• LogD (pH = 7.4): 0.05442455
• Log P: 1.4917089
• 摩尔折射率: 107.7065 cm^3
• 极化性: 40.55736 Å^3
• 极化表面积: 69.73 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: 2
• Log P: 0.3
• LOG S: -3.46
• 极化表面积: 69.73 Å^2
• 可自由旋转的化学键: 7