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

• ChemBase编号: 613371
• 分子式: C18H25N3O2
• 平均质量: 315.41
• 单一同位素质量: 315.19467706
• SMILES: n1c(onc1CCOC)CN1CC(c2ccccc2)(CCC1)C
• Canonical SMILES: COCCc1noc(n1)CN1CCCC(C1)(C)c1ccccc1
• InChI: InChI=1S/C18H25N3O2/c1-18(15-7-4-3-5-8-15)10-6-11-21(14-18)13-17-19-16(20-23-17)9-12-22-2/h3-5,7-8H,6,9-14H2,1-2H3
• InChIKey: PUAXNUHKYVXCKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1042289
• LogD (pH = 7.4): 2.7590325
• Log P: 3.1327276
• 摩尔折射率: 91.4277 cm^3
• 极化性: 34.775055 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: 3.1
• LOG S: -2.73
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 6