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

• ChemBase编号: 616682
• 分子式: C19H23N5O2
• 平均质量: 353.41822
• 单一同位素质量: 353.185175
• SMILES: n1c(N2CC(c3n(ccn3)CCOC)CCC2)onc1c1ccccc1
• Canonical SMILES: COCCn1ccnc1C1CCCN(C1)c1onc(n1)c1ccccc1
• InChI: InChI=1S/C19H23N5O2/c1-25-13-12-23-11-9-20-18(23)16-8-5-10-24(14-16)19-21-17(22-26-19)15-6-3-2-4-7-15/h2-4,6-7,9,11,16H,5,8,10,12-14H2,1H3
• InChIKey: JCJRFZXEXQREBV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5789957
• LogD (pH = 7.4): 3.4610763
• Log P: 3.5717814
• 摩尔折射率: 110.965 cm^3
• 极化性: 37.79792 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