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

• ChemBase编号: 346081
• 分子式: C23H27N3O4
• 平均质量: 409.47818
• 单一同位素质量: 409.20015636
• SMILES: n1c(onc1COc1ccccc1)CN1CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: COc1ccc(cc1)OCC1CCCN(C1)Cc1onc(n1)COc1ccccc1
• InChI: InChI=1S/C23H27N3O4/c1-27-19-9-11-21(12-10-19)28-16-18-6-5-13-26(14-18)15-23-24-22(25-30-23)17-29-20-7-3-2-4-8-20/h2-4,7-12,18H,5-6,13-17H2,1H3
• InChIKey: SCIGNYGNHXBDHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.5022633
• LogD (pH = 7.4): 3.7084453
• Log P: 3.8015997
• 摩尔折射率: 114.2969 cm^3
• 极化性: 44.026394 Å^3
• 极化表面积: 69.85 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: 7
• 质子供体: 0
• Log P: 3.65
• LOG S: -3.36
• 极化表面积: 69.85 Å^2
• 可自由旋转的化学键: 8