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

• ChemBase编号: 608498
• 分子式: C22H25N3O3
• 平均质量: 379.4522
• 单一同位素质量: 379.18959168
• SMILES: n1c(noc1CN1CC(COc2cc(OC)ccc2)CCC1)c1ccccc1
• Canonical SMILES: COc1cccc(c1)OCC1CCCN(C1)Cc1onc(n1)c1ccccc1
• InChI: InChI=1S/C22H25N3O3/c1-26-19-10-5-11-20(13-19)27-16-17-7-6-12-25(14-17)15-21-23-22(24-28-21)18-8-3-2-4-9-18/h2-5,8-11,13,17H,6-7,12,14-16H2,1H3
• InChIKey: YOQFCEKXZHZIDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxyphenoxymethyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• IUPAC传统名: 3-(3-methoxyphenoxymethyl)-1-[(3-phenyl-1,2,4-oxadiazol-5-yl)methyl]piperidine
• 别名: 3-[(3-methoxyphenoxy)methyl]-1-[(3-phenyl-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): 2.2714348
• LogD (pH = 7.4): 3.8621423
• Log P: 4.1568
• 摩尔折射率: 119.1215 cm^3
• 极化性: 42.19074 Å^3
• 极化表面积: 60.62 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: 6
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.57
• 极化表面积: 60.62 Å^2
• 可自由旋转的化学键: 6