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

• ChemBase编号: 681329
• 分子式: C27H28N4O2
• 平均质量: 440.53682
• 单一同位素质量: 440.22122616
• SMILES: c1(nc(on1)CN1CC(OCc2ncccc2)CCC1)C(c1ccccc1)c1ccccc1
• Canonical SMILES: c1ccc(cc1)C(c1ccccc1)c1noc(n1)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C27H28N4O2/c1-3-10-21(11-4-1)26(22-12-5-2-6-13-22)27-29-25(33-30-27)19-31-17-9-15-24(18-31)32-20-23-14-7-8-16-28-23/h1-8,10-14,16,24,26H,9,15,17-20H2
• InChIKey: FWOOSYZLWBWYOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.8325372
• LogD (pH = 7.4): 4.8210287
• Log P: 4.871832
• 摩尔折射率: 128.7478 cm^3
• 极化性: 49.45206 Å^3
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.65
• LOG S: -5.09
• 极化表面积: 64.28 Å^2
• 可自由旋转的化学键: 8