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

• ChemBase编号: 491754
• 分子式: C17H28N4O4
• 平均质量: 352.42862
• 单一同位素质量: 352.2110554
• SMILES: n1c(onc1COC)CC1CN(C(=O)C2CCN(CC2)CC)CCO1
• Canonical SMILES: COCc1noc(n1)CC1OCCN(C1)C(=O)C1CCN(CC1)CC
• InChI: InChI=1S/C17H28N4O4/c1-3-20-6-4-13(5-7-20)17(22)21-8-9-24-14(11-21)10-16-18-15(12-23-2)19-25-16/h13-14H,3-12H2,1-2H3
• InChIKey: BQYRGEHDOQDNGM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -3.0755005
• LogD (pH = 7.4): -1.4409083
• Log P: 0.22037897
• 摩尔折射率: 93.8118 cm^3
• 极化性: 35.796867 Å^3
• 极化表面积: 80.93 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: 7
• 质子供体: 0
• Log P: 0.39
• LOG S: -2.1
• 极化表面积: 80.93 Å^2
• 可自由旋转的化学键: 6