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

• ChemBase编号: 335899
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: n1c(noc1CN1CCC(C(c2ccccc2)(c2ccccc2)O)CC1)c1ncccc1
• Canonical SMILES: OC(c1ccccc1)(c1ccccc1)C1CCN(CC1)Cc1onc(n1)c1ccccn1
• InChI: InChI=1S/C26H26N4O2/c31-26(20-9-3-1-4-10-20,21-11-5-2-6-12-21)22-14-17-30(18-15-22)19-24-28-25(29-32-24)23-13-7-8-16-27-23/h1-13,16,22,31H,14-15,17-19H2
• InChIKey: ZLKSUDXSNAHMOU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.219061
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6418724
• LogD (pH = 7.4): 4.138779
• Log P: 4.3549533
• 摩尔折射率: 134.9543 cm^3
• 极化性: 48.327267 Å^3
• 极化表面积: 75.28 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: 6
• 质子供体: 1
• Log P: 3.04
• LOG S: -5.11
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6