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

• ChemBase编号: 858601
• 分子式: C22H26N4O3
• 平均质量: 394.46684
• 单一同位素质量: 394.20049071
• SMILES: n1c(onc1Cc1cc(c(cc1)OC)OC)CN1CCC(CC1)c1ccncc1
• Canonical SMILES: COc1cc(ccc1OC)Cc1noc(n1)CN1CCC(CC1)c1ccncc1
• InChI: InChI=1S/C22H26N4O3/c1-27-19-4-3-16(13-20(19)28-2)14-21-24-22(29-25-21)15-26-11-7-18(8-12-26)17-5-9-23-10-6-17/h3-6,9-10,13,18H,7-8,11-12,14-15H2,1-2H3
• InChIKey: FCQVPKFNXGKEGV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 1.0274843
• LogD (pH = 7.4): 2.6718225
• Log P: 2.8445761
• 摩尔折射率: 111.4452 cm^3
• 极化性: 42.293312 Å^3
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.86
• 极化表面积: 73.51 Å^2
• 可自由旋转的化学键: 5