N'-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)ethanediamide

• ChemBase编号: 489421
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)C(=O)N)cccn1
• Canonical SMILES: NC(=O)C(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C19H23N5O2/c1-14-5-2-3-7-16(14)23-9-11-24(12-10-23)18-15(6-4-8-21-18)13-22-19(26)17(20)25/h2-8H,9-13H2,1H3,(H2,20,25)(H,22,26)
• InChIKey: YWWVTCHCFTYLAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)ethanediamide
• IUPAC传统名: N'-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)ethanediamide
• 别名: N-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)ethanediamide

理论计算性质

JChem

• Acid pKa: 12.2965
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.1242965
• LogD (pH = 7.4): 1.7839375
• Log P: 1.8070025
• 摩尔折射率: 101.7673 cm^3
• 极化性: 37.652256 Å^3
• 极化表面积: 91.56 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: 3
• 质子供体: 2
• Log P: 0.82
• LOG S: -2.48
• 极化表面积: 91.56 Å^2
• 可自由旋转的化学键: 5