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

• ChemBase编号: 318837
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: n1c(noc1CN1CCC(N2CCOCC2)CC1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1noc(n1)CN1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C19H26N4O3/c1-24-17-4-2-15(3-5-17)19-20-18(26-21-19)14-22-8-6-16(7-9-22)23-10-12-25-13-11-23/h2-5,16H,6-14H2,1H3
• InChIKey: ZSNYBQIATFBZSX-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)morpholine
• IUPAC传统名: 4-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)morpholine
• 别名: 4-(1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.95836544
• LogD (pH = 7.4): 1.0670307
• Log P: 1.7928302
• 摩尔折射率: 110.9437 cm^3
• 极化性: 38.934204 Å^3
• 极化表面积: 63.86 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: 7
• 质子供体: 0
• Log P: 1.42
• LOG S: -0.15
• 极化表面积: 63.86 Å^2
• 可自由旋转的化学键: 4