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

• ChemBase编号: 636688
• 分子式: C23H33N5O
• 平均质量: 395.54102
• 单一同位素质量: 395.2685107
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)CN(CC)CC)cccn1
• Canonical SMILES: CCN(CC(=O)NCc1cccnc1N1CCN(CC1)c1ccccc1C)CC
• InChI: InChI=1S/C23H33N5O/c1-4-26(5-2)18-22(29)25-17-20-10-8-12-24-23(20)28-15-13-27(14-16-28)21-11-7-6-9-19(21)3/h6-12H,4-5,13-18H2,1-3H3,(H,25,29)
• InChIKey: TXJFZCCXOYPTTE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.303422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.06654366
• LogD (pH = 7.4): 2.4947357
• Log P: 3.2594655
• 摩尔折射率: 121.0764 cm^3
• 极化性: 45.334454 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.34
• LOG S: -4.02
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5