methyl 4-(4-{2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetyl}piperazin-1-yl)benzoate

• ChemBase编号: 406509
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N1CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)C(=O)CC1N(CCNC1=O)CC(C)C
• InChI: InChI=1S/C22H32N4O4/c1-16(2)15-26-9-8-23-21(28)19(26)14-20(27)25-12-10-24(11-13-25)18-6-4-17(5-7-18)22(29)30-3/h4-7,16,19H,8-15H2,1-3H3,(H,23,28)
• InChIKey: QQWDTAOYRJHCIE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetyl}piperazin-1-yl)benzoate
• IUPAC传统名: methyl 4-(4-{2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetyl}piperazin-1-yl)benzoate
• 别名: methyl 4-{4-[(1-isobutyl-3-oxo-2-piperazinyl)acetyl]-1-piperazinyl}benzoate

理论计算性质

JChem

• Acid pKa: 14.221919
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.35964027
• LogD (pH = 7.4): 1.1998057
• Log P: 1.4667431
• 摩尔折射率: 115.2856 cm^3
• 极化性: 44.17852 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 2.31
• LOG S: -2.07
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 5