4-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}thiomorpholine

• ChemBase编号: 482745
• 分子式: C15H25N3OS
• 平均质量: 295.4435
• 单一同位素质量: 295.17183344
• SMILES: c1(onc(c1)CC)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCc1noc(c1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C15H25N3OS/c1-2-13-11-15(19-16-13)12-17-5-3-14(4-6-17)18-7-9-20-10-8-18/h11,14H,2-10,12H2,1H3
• InChIKey: JWHQHLKEOJMALC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}thiomorpholine
• IUPAC传统名: 4-{1-[(3-ethyl-1,2-oxazol-5-yl)methyl]piperidin-4-yl}thiomorpholine
• 别名: 4-{1-[(3-ethyl-5-isoxazolyl)methyl]-4-piperidinyl}thiomorpholine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.5294302
• LogD (pH = 7.4): -0.35042536
• Log P: 1.41906
• 摩尔折射率: 85.9498 cm^3
• 极化性: 32.982235 Å^3
• 极化表面积: 32.51 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: 4
• 质子供体: 0
• Log P: 1.44
• LOG S: -1.3
• 极化表面积: 32.51 Å^2
• 可自由旋转的化学键: 3