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

• ChemBase编号: 776969
• 分子式: C26H27N3O2S
• 平均质量: 445.57648
• 单一同位素质量: 445.18239812
• SMILES: c1(nc(on1)CN1CCC(C(c2sccc2)O)CC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(c1cccs1)C1CCN(CC1)Cc1onc(n1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C26H27N3O2S/c30-25(22-12-7-17-32-22)21-13-15-29(16-14-21)18-23-27-26(28-31-23)24(19-8-3-1-4-9-19)20-10-5-2-6-11-20/h1-12,17,21,24-25,30H,13-16,18H2
• InChIKey: AFGTVLYILURSCZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 62.39 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1
• Log P: 3.85
• LOG S: -5.54

JChem

• 可自由旋转的化学键: 7
• 里宾斯基五规则: false
• Acid pKa: 13.816769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.3308854
• LogD (pH = 7.4): 5.319738
• Log P: 5.3712134
• 摩尔折射率: 128.2746 cm^3
• 极化性: 48.924053 Å^3
• 极化表面积: 62.39 Å^2