4-(methoxymethyl)-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

• ChemBase编号: 575048
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(noc1CN1CCC(CC1)COC)c1ccc(cc1)OC
• Canonical SMILES: COCC1CCN(CC1)Cc1onc(n1)c1ccc(cc1)OC
• InChI: InChI=1S/C17H23N3O3/c1-21-12-13-7-9-20(10-8-13)11-16-18-17(19-23-16)14-3-5-15(22-2)6-4-14/h3-6,13H,7-12H2,1-2H3
• InChIKey: YALRGVFELUCYLI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(methoxymethyl)-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• IUPAC传统名: 4-(methoxymethyl)-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine
• 别名: 4-(methoxymethyl)-1-{[3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.39436504
• LogD (pH = 7.4): 2.0371735
• Log P: 2.3937728
• 摩尔折射率: 99.7116 cm^3
• 极化性: 34.45219 Å^3
• 极化表面积: 60.62 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: 0
• Log P: 1.77
• LOG S: -1.71
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 4