[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl](methyl){[4-(5-methylpyridin-2-yl)piperidin-4-yl]methyl}amine

• ChemBase编号: 553303
• 分子式: C18H27N5O
• 平均质量: 329.43988
• 单一同位素质量: 329.22156051
• SMILES: n1c(noc1CC)CN(CC1(c2ncc(cc2)C)CCNCC1)C
• Canonical SMILES: CCc1onc(n1)CN(CC1(CCNCC1)c1ccc(cn1)C)C
• InChI: InChI=1S/C18H27N5O/c1-4-17-21-16(22-24-17)12-23(3)13-18(7-9-19-10-8-18)15-6-5-14(2)11-20-15/h5-6,11,19H,4,7-10,12-13H2,1-3H3
• InChIKey: XIQQKPLSCHYUGJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9771824
• LogD (pH = 7.4): -0.1909034
• Log P: 2.3519185
• 摩尔折射率: 95.7749 cm^3
• 极化性: 36.47647 Å^3
• 极化表面积: 67.08 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: 0.92
• LOG S: -1.38
• 极化表面积: 67.08 Å^2
• 可自由旋转的化学键: 6