ethyl 4-{2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperazine-1-carboxylate

• ChemBase编号: 571350
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: C(C1N(Cc2c3c(ccc2)cccc3)CCNC1=O)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1cccc2c1cccc2
• InChI: InChI=1S/C24H30N4O4/c1-2-32-24(31)27-14-12-26(13-15-27)22(29)16-21-23(30)25-10-11-28(21)17-19-8-5-7-18-6-3-4-9-20(18)19/h3-9,21H,2,10-17H2,1H3,(H,25,30)
• InChIKey: KBUAMVVLVQRSIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-[1-(naphthalen-1-ylmethyl)-3-oxopiperazin-2-yl]acetyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[1-(1-naphthylmethyl)-3-oxo-2-piperazinyl]acetyl}-1-piperazinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.153295
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.33993104
• LogD (pH = 7.4): 1.0754354
• Log P: 1.244786
• 摩尔折射率: 120.7238 cm^3
• 极化性: 47.994034 Å^3
• 极化表面积: 82.19 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: 5
• 质子供体: 1
• Log P: 3.81
• LOG S: -2.4
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 4