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

• ChemBase编号: 835944
• 分子式: C19H26N4O2S
• 平均质量: 374.50034
• 单一同位素质量: 374.17764709
• SMILES: n1c(noc1CN1CCC(N2CCSCC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)N1CCSCC1
• InChI: InChI=1S/C19H26N4O2S/c1-24-17-4-2-15(3-5-17)19-20-18(25-21-19)14-22-8-6-16(7-9-22)23-10-12-26-13-11-23/h2-5,16H,6-14H2,1H3
• InChIKey: XMUHVPMWYKAIDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)thiomorpholine
• IUPAC传统名: 4-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)thiomorpholine
• 别名: 4-(1-{[3-(4-methoxyphenyl)-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): -1.2315663
• LogD (pH = 7.4): 0.72874206
• Log P: 2.396975
• 摩尔折射率: 117.2293 cm^3
• 极化性: 41.300728 Å^3
• 极化表面积: 54.63 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: 6
• 质子供体: 0
• Log P: 2.15
• LOG S: -1.61
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 4