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

• ChemBase编号: 647366
• 分子式: C26H26N4O2
• 平均质量: 426.51024
• 单一同位素质量: 426.20557609
• SMILES: c1(nc(on1)CN1CCC(c2cnccc2)(CC1)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC1(CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1)c1cccnc1
• InChI: InChI=1S/C26H26N4O2/c31-26(22-12-7-15-27-18-22)13-16-30(17-14-26)19-23-28-25(29-32-23)24(20-8-3-1-4-9-20)21-10-5-2-6-11-21/h1-12,15,18,24,31H,13-14,16-17,19H2
• InChIKey: PTOHFKSGYOTETP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.787224
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.4867525
• LogD (pH = 7.4): 3.4918568
• Log P: 3.5425105
• 摩尔折射率: 124.6292 cm^3
• 极化性: 47.533184 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: 2.07
• LOG S: -5.08
• 极化表面积: 75.28 Å^2
• 可自由旋转的化学键: 6