3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one

• ChemBase编号: 740687
• 分子式: C23H30N6O2
• 平均质量: 422.5233
• 单一同位素质量: 422.24302423
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N1CCN(c2cc(nc(c2)C)C)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1cc(C)nc(c1)C)Cc1cccnc1
• InChI: InChI=1S/C23H30N6O2/c1-17-12-20(13-18(2)26-17)27-8-10-28(11-9-27)22(30)14-21-23(31)25-6-7-29(21)16-19-4-3-5-24-15-19/h3-5,12-13,15,21H,6-11,14,16H2,1-2H3,(H,25,31)
• InChIKey: CTYGAMGULONEOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(2,6-dimethylpyridin-4-yl)piperazin-1-yl]-2-oxoethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one
• 别名: 3-{2-[4-(2,6-dimethyl-4-pyridinyl)-1-piperazinyl]-2-oxoethyl}-4-(3-pyridinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.855734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.703506
• LogD (pH = 7.4): -1.8555356
• Log P: -0.22916847
• 摩尔折射率: 118.9979 cm^3
• 极化性: 45.53813 Å^3
• 极化表面积: 81.67 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: 5
• 质子供体: 1
• Log P: 0.86
• LOG S: -2.17
• 极化表面积: 81.67 Å^2
• 可自由旋转的化学键: 5