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

• ChemBase编号: 737098
• 分子式: C15H26N4O2
• 平均质量: 294.39254
• 单一同位素质量: 294.20557609
• SMILES: n1c(noc1CC1CCN(CC1)CC)CN1CCOCC1
• Canonical SMILES: CCN1CCC(CC1)Cc1onc(n1)CN1CCOCC1
• InChI: InChI=1S/C15H26N4O2/c1-2-18-5-3-13(4-6-18)11-15-16-14(17-21-15)12-19-7-9-20-10-8-19/h13H,2-12H2,1H3
• InChIKey: VGCMDLBBTHTNAT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.1839652
• LogD (pH = 7.4): -0.4956126
• Log P: 1.0768895
• 摩尔折射率: 83.2927 cm^3
• 极化性: 31.598566 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: 1.1
• LOG S: -1.28
• 极化表面积: 54.63 Å^2
• 可自由旋转的化学键: 5