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

• ChemBase编号: 458716
• 分子式: C26H26N4O
• 平均质量: 410.51084
• 单一同位素质量: 410.21066147
• SMILES: c1(nc(on1)CN1CCC(CC1)c1ccncc1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1noc(n1)CN1CCC(CC1)c1ccncc1)c1ccccc1
• InChI: InChI=1S/C26H26N4O/c1-3-7-22(8-4-1)25(23-9-5-2-6-10-23)26-28-24(31-29-26)19-30-17-13-21(14-18-30)20-11-15-27-16-12-20/h1-12,15-16,21,25H,13-14,17-19H2
• InChIKey: YVZUZNAARFZBLK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1523788
• LogD (pH = 7.4): 4.770317
• Log P: 4.9305534
• 摩尔折射率: 123.1883 cm^3
• 极化性: 46.854404 Å^3
• 极化表面积: 55.05 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: 5
• 质子供体: 0
• Log P: 3.71
• LOG S: -5.08
• 极化表面积: 55.05 Å^2
• 可自由旋转的化学键: 6