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

• ChemBase编号: 324358
• 分子式: C23H28N4O4
• 平均质量: 424.49282
• 单一同位素质量: 424.2110554
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C23H28N4O4/c1-28-20-9-8-17(12-21(20)29-2)13-22-25-23(31-26-22)15-27-11-5-7-19(14-27)30-16-18-6-3-4-10-24-18/h3-4,6,8-10,12,19H,5,7,11,13-16H2,1-2H3
• InChIKey: FKSUDXALDZJVGD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 1.7106094
• LogD (pH = 7.4): 2.7305043
• Log P: 2.7858546
• 摩尔折射率: 117.0047 cm^3
• 极化性: 44.912933 Å^3
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.1
• LOG S: -2.88
• 极化表面积: 82.74 Å^2
• 可自由旋转的化学键: 7