methyl N-(1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)carbamate

• ChemBase编号: 458303
• 分子式: C13H22N4O3
• 平均质量: 282.33878
• 单一同位素质量: 282.16919058
• SMILES: n1c(onc1CC1CCN(CC1)C)C(NC(=O)OC)C
• Canonical SMILES: COC(=O)NC(c1onc(n1)CC1CCN(CC1)C)C
• InChI: InChI=1S/C13H22N4O3/c1-9(14-13(18)19-3)12-15-11(16-20-12)8-10-4-6-17(2)7-5-10/h9-10H,4-8H2,1-3H3,(H,14,18)
• InChIKey: AIJXSBXVYHFUHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl N-(1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)carbamate
• IUPAC传统名: methyl N-(1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)carbamate
• 别名: methyl (1-{3-[(1-methylpiperidin-4-yl)methyl]-1,2,4-oxadiazol-5-yl}ethyl)carbamate

理论计算性质

JChem

• Log P: 1.2289876
• 摩尔折射率: 74.9616 cm^3
• 极化性: 28.385254 Å^3
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.944074
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.9388186
• LogD (pH = 7.4): -0.22890328

Provided by Chembridge

• Log P: 0.8
• LOG S: -0.94
• 极化表面积: 80.49 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1