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

• ChemBase编号: 450942
• 分子式: C15H26N4OS
• 平均质量: 310.45814
• 单一同位素质量: 310.18273247
• SMILES: n1c(onc1CCC)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: CCCc1noc(n1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C15H26N4OS/c1-2-3-14-16-15(20-17-14)12-18-6-4-13(5-7-18)19-8-10-21-11-9-19/h13H,2-12H2,1H3
• InChIKey: ZHNDNCOVGAEUNQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6242874
• LogD (pH = 7.4): 0.15918082
• Log P: 1.8189287
• 摩尔折射率: 89.2073 cm^3
• 极化性: 33.955875 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.34
• LOG S: -1.12
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 3