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

• ChemBase编号: 542507
• 分子式: C17H24N4O2
• 平均质量: 316.39806
• 单一同位素质量: 316.18992603
• SMILES: n1c(noc1CN1CCC(CC1)CCCOC)c1ncccc1
• Canonical SMILES: COCCCC1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C17H24N4O2/c1-22-12-4-5-14-7-10-21(11-8-14)13-16-19-17(20-23-16)15-6-2-3-9-18-15/h2-3,6,9,14H,4-5,7-8,10-13H2,1H3
• InChIKey: OSACLOIBQNHREV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.43310395
• LogD (pH = 7.4): 2.1069632
• Log P: 2.5107117
• 摩尔折射率: 99.9985 cm^3
• 极化性: 34.73394 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.59
• LOG S: -2.02
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 6