4-[(4-methoxy-3-methylphenyl)methyl]-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one

• ChemBase编号: 375878
• 分子式: C22H34N4O4
• 平均质量: 418.52976
• 单一同位素质量: 418.25800559
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C22H34N4O4/c1-17-14-18(4-5-20(17)30-3)16-26-7-6-23-22(28)19(26)15-21(27)25-10-8-24(9-11-25)12-13-29-2/h4-5,14,19H,6-13,15-16H2,1-3H3,(H,23,28)
• InChIKey: DGJNRWPDWOOXBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methoxy-3-methylphenyl)methyl]-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• IUPAC传统名: 4-[(4-methoxy-3-methylphenyl)methyl]-3-{2-[4-(2-methoxyethyl)piperazin-1-yl]-2-oxoethyl}piperazin-2-one
• 别名: 3-{2-[4-(2-methoxyethyl)-1-piperazinyl]-2-oxoethyl}-4-(4-methoxy-3-methylbenzyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.024136
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.9523398
• LogD (pH = 7.4): 0.19824228
• Log P: 0.36109045
• 摩尔折射率: 116.1781 cm^3
• 极化性: 45.10848 Å^3
• 极化表面积: 74.35 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: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: 0.21
• 极化表面积: 74.35 Å^2
• 可自由旋转的化学键: 6