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

• ChemBase编号: 861681
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1c(noc1CCN1OCCCC1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)CCN1CCCCO1
• InChI: InChI=1S/C15H26N4O2/c1-18-8-4-13(5-9-18)12-14-16-15(21-17-14)6-10-19-7-2-3-11-20-19/h13H,2-12H2,1H3
• InChIKey: CAMGVDRMAZAPEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.8646593
• LogD (pH = 7.4): -0.15823916
• Log P: 1.3111781
• 摩尔折射率: 82.6622 cm^3
• 极化性: 31.522606 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: 0.67
• LOG S: -0.91
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5