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

• ChemBase编号: 573383
• 分子式: C19H21N5O2
• 平均质量: 351.40234
• 单一同位素质量: 351.16952494
• SMILES: n1c(noc1CN1CCC(CC1)OCc1ncccc1)c1ncccc1
• Canonical SMILES: c1ccc(nc1)COC1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C19H21N5O2/c1-3-9-20-15(5-1)14-25-16-7-11-24(12-8-16)13-18-22-19(23-26-18)17-6-2-4-10-21-17/h1-6,9-10,16H,7-8,11-14H2
• InChIKey: TZOYBPKWGMPWHY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.2790058
• LogD (pH = 7.4): 1.762519
• Log P: 1.9661028
• 摩尔折射率: 107.835 cm^3
• 极化性: 37.90224 Å^3
• 极化表面积: 77.17 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: 7
• 质子供体: 0
• Log P: 0.53
• LOG S: -2.38
• 极化表面积: 77.17 Å^2
• 可自由旋转的化学键: 6