2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1-methylpiperidine-4-carbonyl)morpholine

• ChemBase编号: 488873
• 分子式: C16H26N4O4
• 平均质量: 338.40204
• 单一同位素质量: 338.19540533
• SMILES: n1c(onc1COC)CC1CN(C(=O)C2CCN(CC2)C)CCO1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)C1CCN(CC1)C
• InChI: InChI=1S/C16H26N4O4/c1-19-5-3-12(4-6-19)16(21)20-7-8-23-13(10-20)9-15-17-14(11-22-2)18-24-15/h12-13H,3-11H2,1-2H3
• InChIKey: YIMPAEZFAOFETL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1-methylpiperidine-4-carbonyl)morpholine
• IUPAC传统名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-(1-methylpiperidine-4-carbonyl)morpholine
• 别名: 2-{[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]methyl}-4-[(1-methylpiperidin-4-yl)carbonyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.259643
• LogD (pH = 7.4): -1.5342302
• Log P: -0.12940511
• 摩尔折射率: 89.0632 cm^3
• 极化性: 33.96784 Å^3
• 极化表面积: 80.93 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: -0.14
• LOG S: -2.86
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 5