3-{2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one

• ChemBase编号: 548494
• 分子式: C23H28ClN5O2
• 平均质量: 441.95372
• 单一同位素质量: 441.19315284
• SMILES: C(C1N(Cc2cnccc2)CCNC1=O)C(=O)N1CCN(c2cc(ccc2C)Cl)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1cc(Cl)ccc1C)Cc1cccnc1
• InChI: InChI=1S/C23H28ClN5O2/c1-17-4-5-19(24)13-20(17)27-9-11-28(12-10-27)22(30)14-21-23(31)26-7-8-29(21)16-18-3-2-6-25-15-18/h2-6,13,15,21H,7-12,14,16H2,1H3,(H,26,31)
• InChIKey: MMKHLWGCAVMFDR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one
• IUPAC传统名: 3-{2-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-2-oxoethyl}-4-(pyridin-3-ylmethyl)piperazin-2-one
• 别名: 3-{2-[4-(5-chloro-2-methylphenyl)-1-piperazinyl]-2-oxoethyl}-4-(3-pyridinylmethyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.853642
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2802147
• LogD (pH = 7.4): 1.8289367
• Log P: 1.8432297
• 摩尔折射率: 121.8178 cm^3
• 极化性: 46.544594 Å^3
• 极化表面积: 68.78 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: 4
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.57
• 极化表面积: 68.78 Å^2
• 可自由旋转的化学键: 5