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

• ChemBase编号: 458018
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: n1c(onc1CC1CCN(CC1)CCC)C1CC(OCC1)(C)C
• Canonical SMILES: CCCN1CCC(CC1)Cc1noc(n1)C1CCOC(C1)(C)C
• InChI: InChI=1S/C18H31N3O2/c1-4-8-21-9-5-14(6-10-21)12-16-19-17(23-20-16)15-7-11-22-18(2,3)13-15/h14-15H,4-13H2,1-3H3
• InChIKey: XJPAZNBHFHGRRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[5-(2,2-dimethyloxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• IUPAC传统名: 4-{[5-(2,2-dimethyloxan-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine
• 别名: 4-{[5-(2,2-dimethyltetrahydro-2H-pyran-4-yl)-1,2,4-oxadiazol-3-yl]methyl}-1-propylpiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.618269
• LogD (pH = 7.4): 0.82114476
• Log P: 2.8420138
• 摩尔折射率: 93.1209 cm^3
• 极化性: 35.507175 Å^3
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -3.01
• 极化表面积: 51.39 Å^2
• 可自由旋转的化学键: 5