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

• ChemBase编号: 601036
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: c1(nc(no1)CC1CCN(CC1)CCC)c1c(nccc1)OC
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)c1cccnc1OC
• InChI: InChI=1S/C17H24N4O2/c1-3-9-21-10-6-13(7-11-21)12-15-19-17(23-20-15)14-5-4-8-18-16(14)22-2/h4-5,8,13H,3,6-7,9-12H2,1-2H3
• InChIKey: WNUJSBUSHDLHLG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4459875
• LogD (pH = 7.4): 0.99742615
• Log P: 3.01219
• 摩尔折射率: 100.5939 cm^3
• 极化性: 34.64312 Å^3

Provided by Chembridge

• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 0
• Log P: 3.23
• LOG S: -3.26