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

• ChemBase编号: 355917
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(onc1COc1ccccc1)CN1CCC(N2CCSCC2)CC1
• Canonical SMILES: S1CCN(CC1)C1CCN(CC1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C19H26N4O2S/c1-2-4-17(5-3-1)24-15-18-20-19(25-21-18)14-22-8-6-16(7-9-22)23-10-12-26-13-11-23/h1-5,16H,6-15H2
• InChIKey: LZESEGYSEGRLHN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.1617838
• LogD (pH = 7.4): 0.589567
• Log P: 2.237859
• 摩尔折射率: 105.9415 cm^3
• 极化性: 40.620262 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 1.58
• LOG S: -1.64
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 6