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

• ChemBase编号: 589799
• 分子式: C14H18N4O
• 平均质量: 258.31892
• 单一同位素质量: 258.14806122
• SMILES: n1c(noc1CC1CCN(CC1)C)c1ccncc1
• Canonical SMILES: CN1CCC(CC1)Cc1onc(n1)c1ccncc1
• InChI: InChI=1S/C14H18N4O/c1-18-8-4-11(5-9-18)10-13-16-14(17-19-13)12-2-6-15-7-3-12/h2-3,6-7,11H,4-5,8-10H2,1H3
• InChIKey: BIGZZRBHPYPIKW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.3304021
• LogD (pH = 7.4): 0.4162993
• Log P: 1.7389059
• 摩尔折射率: 84.6704 cm^3
• 极化性: 28.4275 Å^3
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.14
• LOG S: -1.05
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 3