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

• ChemBase编号: 366511
• 分子式: C23H31N5O2
• 平均质量: 409.52454
• 单一同位素质量: 409.24777526
• SMILES: c1(N2CCN(c3c(C)cccc3)CC2)c(CNC(=O)CCC(=O)N(C)C)cccn1
• Canonical SMILES: O=C(NCc1cccnc1N1CCN(CC1)c1ccccc1C)CCC(=O)N(C)C
• InChI: InChI=1S/C23H31N5O2/c1-18-7-4-5-9-20(18)27-13-15-28(16-14-27)23-19(8-6-12-24-23)17-25-21(29)10-11-22(30)26(2)3/h4-9,12H,10-11,13-17H2,1-3H3,(H,25,29)
• InChIKey: FMBQODYWPZVIEU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,N-dimethyl-N'-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)butanediamide
• IUPAC传统名: N,N-dimethyl-N'-({2-[4-(2-methylphenyl)piperazin-1-yl]pyridin-3-yl}methyl)succinamide
• 别名: N,N-dimethyl-N'-({2-[4-(2-methylphenyl)-1-piperazinyl]-3-pyridinyl}methyl)succinamide

理论计算性质

JChem

• Acid pKa: 15.394607
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4368575
• LogD (pH = 7.4): 2.0965588
• Log P: 2.1196232
• 摩尔折射率: 120.6591 cm^3
• 极化性: 45.010693 Å^3
• 极化表面积: 68.78 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: 3
• 质子供体: 1
• Log P: 1.92
• LOG S: -4.38
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 7