4-{[3-(4-cyclopentylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine

• ChemBase编号: 636771
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: c1(noc(c1)CN1CCOCC1)C(=O)N1CCN(CC1)C1CCCC1
• Canonical SMILES: O=C(c1noc(c1)CN1CCOCC1)N1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C18H28N4O3/c23-18(22-7-5-21(6-8-22)15-3-1-2-4-15)17-13-16(25-19-17)14-20-9-11-24-12-10-20/h13,15H,1-12,14H2
• InChIKey: XXPRJQMZYNJUKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(4-cyclopentylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• IUPAC传统名: 4-{[3-(4-cyclopentylpiperazine-1-carbonyl)-1,2-oxazol-5-yl]methyl}morpholine
• 别名: 4-({3-[(4-cyclopentylpiperazin-1-yl)carbonyl]isoxazol-5-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3017347
• LogD (pH = 7.4): 0.502643
• Log P: 0.86635286
• 摩尔折射率: 95.9578 cm^3
• 极化性: 36.52594 Å^3
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: -1.34
• LOG S: -1.91
• 极化表面积: 62.05 Å^2
• 可自由旋转的化学键: 4