4-[(4-ethoxyphenyl)methyl]-3-{2-oxo-2-[4-(pyridin-4-yl)piperazin-1-yl]ethyl}piperazin-2-one

• ChemBase编号: 443657
• 分子式: C24H31N5O3
• 平均质量: 437.53464
• 单一同位素质量: 437.24268988
• SMILES: C(C1N(Cc2ccc(cc2)OCC)CCNC1=O)C(=O)N1CCN(c2ccncc2)CC1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C24H31N5O3/c1-2-32-21-5-3-19(4-6-21)18-29-12-11-26-24(31)22(29)17-23(30)28-15-13-27(14-16-28)20-7-9-25-10-8-20/h3-10,22H,2,11-18H2,1H3,(H,26,31)
• InChIKey: GQMNDSYKFDEZCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-ethoxyphenyl)methyl]-3-{2-oxo-2-[4-(pyridin-4-yl)piperazin-1-yl]ethyl}piperazin-2-one
• IUPAC传统名: 4-[(4-ethoxyphenyl)methyl]-3-{2-oxo-2-[4-(pyridin-4-yl)piperazin-1-yl]ethyl}piperazin-2-one
• 别名: 4-(4-ethoxybenzyl)-3-{2-oxo-2-[4-(4-pyridinyl)-1-piperazinyl]ethyl}-2-piperazinone

理论计算性质

JChem

• Acid pKa: 13.824814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.82207215
• LogD (pH = 7.4): 0.06470626
• Log P: 0.9249003
• 摩尔折射率: 123.1836 cm^3
• 极化性: 47.26479 Å^3
• 极化表面积: 78.01 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: 1.81
• LOG S: -2.0
• 极化表面积: 78.01 Å^2
• 可自由旋转的化学键: 5