benzyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carboxylate

• ChemBase编号: 438172
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: C(=O)(N1CCC(CCC(=O)N2CCN(CC2)CC)CC1)OCc1ccccc1
• Canonical SMILES: CCN1CCN(CC1)C(=O)CCC1CCN(CC1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C22H33N3O3/c1-2-23-14-16-24(17-15-23)21(26)9-8-19-10-12-25(13-11-19)22(27)28-18-20-6-4-3-5-7-20/h3-7,19H,2,8-18H2,1H3
• InChIKey: MEIFGHLFEDMWMO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carboxylate
• 别名: benzyl 4-[3-(4-ethylpiperazin-1-yl)-3-oxopropyl]piperidine-1-carboxylate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 0
• Log P: 2.56
• LOG S: -4.21
• 极化表面积: 53.09 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.48394865
• LogD (pH = 7.4): 2.0439909
• Log P: 2.311446
• 摩尔折射率: 110.4678 cm^3
• 极化性: 42.967617 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7