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

• ChemBase编号: 342066
• 分子式: C26H34N4O3
• 平均质量: 450.57316
• 单一同位素质量: 450.26309097
• SMILES: C(C1N(Cc2cc(c(cc2)OC)C)CCNC1=O)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C26H34N4O3/c1-19-6-4-5-7-22(19)28-12-14-29(15-13-28)25(31)17-23-26(32)27-10-11-30(23)18-21-8-9-24(33-3)20(2)16-21/h4-9,16,23H,10-15,17-18H2,1-3H3,(H,27,32)
• InChIKey: AJZSODIWCOQILQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.978988
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.9480647
• LogD (pH = 7.4): 2.7797015
• Log P: 2.8126075
• 摩尔折射率: 130.6743 cm^3
• 极化性: 49.850693 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.23
• LOG S: -3.08
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 5