4-[1-(2-ethylbenzoyl)piperazine-2-carbonyl]morpholine

• ChemBase编号: 645874
• 分子式: C18H25N3O3
• 平均质量: 331.4094
• 单一同位素质量: 331.18959168
• SMILES: N1(C(C(=O)N2CCOCC2)CNCC1)C(=O)c1c(CC)cccc1
• Canonical SMILES: CCc1ccccc1C(=O)N1CCNCC1C(=O)N1CCOCC1
• InChI: InChI=1S/C18H25N3O3/c1-2-14-5-3-4-6-15(14)17(22)21-8-7-19-13-16(21)18(23)20-9-11-24-12-10-20/h3-6,16,19H,2,7-13H2,1H3
• InChIKey: UBHMOPFCQHIFGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(2-ethylbenzoyl)piperazine-2-carbonyl]morpholine
• IUPAC传统名: 4-[1-(2-ethylbenzoyl)piperazine-2-carbonyl]morpholine
• 别名: 4-{[1-(2-ethylbenzoyl)-2-piperazinyl]carbonyl}morpholine

理论计算性质

JChem

• Acid pKa: 16.796146
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7663696
• LogD (pH = 7.4): 0.6389082
• Log P: 0.8051486
• 摩尔折射率: 91.8474 cm^3
• 极化性: 35.323406 Å^3
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.52
• LOG S: -2.06
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 3