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

• ChemBase编号: 543510
• 分子式: C17H25N5O
• 平均质量: 315.4133
• 单一同位素质量: 315.20591045
• SMILES: n1c(noc1CN(CC1CN(CCC1)CC)C)c1ncccc1
• Canonical SMILES: CCN1CCCC(C1)CN(Cc1onc(n1)c1ccccn1)C
• InChI: InChI=1S/C17H25N5O/c1-3-22-10-6-7-14(12-22)11-21(2)13-16-19-17(20-23-16)15-8-4-5-9-18-15/h4-5,8-9,14H,3,6-7,10-13H2,1-2H3
• InChIKey: GVZTZNMMBWERGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.0983522
• LogD (pH = 7.4): 0.010016225
• Log P: 2.258238
• 摩尔折射率: 102.3449 cm^3
• 极化性: 35.568794 Å^3
• 极化表面积: 58.29 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: 0
• Log P: 1.44
• LOG S: -0.85
• 极化表面积: 58.29 Å^2
• 可自由旋转的化学键: 5