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

• ChemBase编号: 586790
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: n1c(noc1CN1C(CCc2n(ccn2)C)CCCC1)c1occc1
• Canonical SMILES: Cn1ccnc1CCC1CCCCN1Cc1onc(n1)c1ccco1
• InChI: InChI=1S/C18H23N5O2/c1-22-11-9-19-16(22)8-7-14-5-2-3-10-23(14)13-17-20-18(21-25-17)15-6-4-12-24-15/h4,6,9,11-12,14H,2-3,5,7-8,10,13H2,1H3
• InChIKey: AEBJMUIKYHZSOT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.7372667
• LogD (pH = 7.4): 1.8533953
• Log P: 2.5959291
• 摩尔折射率: 105.4035 cm^3
• 极化性: 36.23106 Å^3
• 极化表面积: 73.12 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: 6
• 质子供体: 0
• Log P: 2.22
• LOG S: -2.58
• 极化表面积: 73.12 Å^2
• 可自由旋转的化学键: 6