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

• ChemBase编号: 608446
• 分子式: C22H25N3O2
• 平均质量: 363.4528
• 单一同位素质量: 363.19467706
• SMILES: n1c(onc1COC)CN1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: COCc1noc(n1)CN1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H25N3O2/c1-26-16-20-23-21(27-24-20)15-25-14-8-13-22(17-25,18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-7,9-12H,8,13-17H2,1H3
• InChIKey: OMXUJYSRWHKJGW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.8536519
• LogD (pH = 7.4): 3.5814712
• Log P: 4.099095
• 摩尔折射率: 117.3177 cm^3
• 极化性: 40.76213 Å^3
• 极化表面积: 51.39 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: 5
• 质子供体: 0
• Log P: 3.84
• LOG S: -3.45
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6