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

• ChemBase编号: 469947
• 分子式: C24H30N4O3
• 平均质量: 422.52
• 单一同位素质量: 422.23179084
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCN(c2c(O)cccc2)CC1
• Canonical SMILES: O=C1NCCN(C1CC(=O)N1CCN(CC1)c1ccccc1O)Cc1ccc(cc1)C
• InChI: InChI=1S/C24H30N4O3/c1-18-6-8-19(9-7-18)17-28-11-10-25-24(31)21(28)16-23(30)27-14-12-26(13-15-27)20-4-2-3-5-22(20)29/h2-9,21,29H,10-17H2,1H3,(H,25,31)
• InChIKey: KWNBEVIXKSOBFX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.198246
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.0793192
• LogD (pH = 7.4): 2.0968196
• Log P: 2.1532922
• 摩尔折射率: 121.1508 cm^3
• 极化性: 46.17431 Å^3
• 极化表面积: 76.12 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: 2
• Log P: 2.14
• LOG S: -2.76
• 极化表面积: 76.12 Å^2
• 可自由旋转的化学键: 5