4-methyl-1-({5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)piperidine

• ChemBase编号: 865048
• 分子式: C17H23N3O3
• 平均质量: 317.38282
• 单一同位素质量: 317.17394161
• SMILES: n1c(c2oc(cc2)CN2CCC(CC2)C)onc1C1COCC1
• Canonical SMILES: CC1CCN(CC1)Cc1ccc(o1)c1onc(n1)C1CCOC1
• InChI: InChI=1S/C17H23N3O3/c1-12-4-7-20(8-5-12)10-14-2-3-15(22-14)17-18-16(19-23-17)13-6-9-21-11-13/h2-3,12-13H,4-11H2,1H3
• InChIKey: KEVGCYUGVDQPAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-1-({5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)piperidine
• IUPAC传统名: 4-methyl-1-({5-[3-(oxolan-3-yl)-1,2,4-oxadiazol-5-yl]furan-2-yl}methyl)piperidine
• 别名: 4-methyl-1-({5-[3-(tetrahydrofuran-3-yl)-1,2,4-oxadiazol-5-yl]-2-furyl}methyl)piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.6963304
• LogD (pH = 7.4): 1.0551784
• Log P: 2.3533795
• 摩尔折射率: 97.8975 cm^3
• 极化性: 33.552338 Å^3
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 1.55
• LOG S: -1.83
• 极化表面积: 64.53 Å^2
• 可自由旋转的化学键: 4