3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine

• ChemBase编号: 415081
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(noc1c1ccccc1)N1CC(c2n(ccn2)CCOC)CCC1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1noc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-25-13-12-23-11-9-20-17(23)16-8-5-10-24(14-16)19-21-18(26-22-19)15-6-3-2-4-7-15/h2-4,6-7,9,11,16H,5,8,10,12-14H2,1H3
• InChIKey: APELOYACSOHXNR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 3-[1-(2-methoxyethyl)imidazol-2-yl]-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine
• 别名: 3-[1-(2-methoxyethyl)-1H-imidazol-2-yl]-1-(5-phenyl-1,2,4-oxadiazol-3-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.1461442
• LogD (pH = 7.4): 2.9614992
• Log P: 3.0697765
• 摩尔折射率: 111.1282 cm^3
• 极化性: 37.798958 Å^3
• 极化表面积: 69.21 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: 1.71
• LOG S: -3.24
• 极化表面积: 69.21 Å^2
• 可自由旋转的化学键: 6