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

• ChemBase编号: 417193
• 分子式: C17H23N5OS
• 平均质量: 345.46242
• 单一同位素质量: 345.16233138
• SMILES: n1c(noc1CN1CCC(N2CCSCC2)CC1)c1ncccc1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H23N5OS/c1-2-6-18-15(3-1)17-19-16(23-20-17)13-21-7-4-14(5-8-21)22-9-11-24-12-10-22/h1-3,6,14H,4-5,7-13H2
• InChIKey: BZIKSMYKKWVQMJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.08446598
• Log P: 1.7464052
• 摩尔折射率: 108.2372 cm^3
• 极化性: 37.901413 Å^3
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8499631

Provided by Chembridge

• Log P: 0.8
• LOG S: -1.25
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6
• 质子供体: 0