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

• ChemBase编号: 492189
• 分子式: C20H28N4OS
• 平均质量: 372.52752
• 单一同位素质量: 372.19838254
• SMILES: n1c(onc1CCc1ccccc1)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)Cc1onc(n1)CCc1ccccc1
• InChI: InChI=1S/C20H28N4OS/c1-2-4-17(5-3-1)6-7-19-21-20(25-22-19)16-23-10-8-18(9-11-23)24-12-14-26-15-13-24/h1-5,18H,6-16H2
• InChIKey: GBKUTJRDAPZRPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[3-(2-phenylethyl)-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): -0.46697918
• LogD (pH = 7.4): 1.3164029
• Log P: 2.9760761
• 摩尔折射率: 109.3023 cm^3
• 极化性: 41.628693 Å^3
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.11
• LOG S: -2.67
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6