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

• ChemBase编号: 510696
• 分子式: C16H28N4O2
• 平均质量: 308.41912
• 单一同位素质量: 308.22122616
• SMILES: n1c(onc1CC1CCN(CC1)CCC)CC1OCCNC1
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)CC1CNCCO1
• InChI: InChI=1S/C16H28N4O2/c1-2-6-20-7-3-13(4-8-20)10-15-18-16(22-19-15)11-14-12-17-5-9-21-14/h13-14,17H,2-12H2,1H3
• InChIKey: ZERRHWADCYVPDU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.5297103
• LogD (pH = 7.4): -1.3374193
• Log P: 1.4136336
• 摩尔折射率: 86.8916 cm^3
• 极化性: 33.359238 Å^3
• 极化表面积: 63.42 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: 6
• 质子供体: 1
• Log P: 0.6
• LOG S: -0.95
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6