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

• ChemBase编号: 718376
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(nnc(o1)CN1CC(CCc2c(C)cccc2)CCC1)c1occc1
• Canonical SMILES: Cc1ccccc1CCC1CCCN(C1)Cc1nnc(o1)c1ccco1
• InChI: InChI=1S/C21H25N3O2/c1-16-6-2-3-8-18(16)11-10-17-7-4-12-24(14-17)15-20-22-23-21(26-20)19-9-5-13-25-19/h2-3,5-6,8-9,13,17H,4,7,10-12,14-15H2,1H3
• InChIKey: ZEQUMRCZYDVAFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4451661
• LogD (pH = 7.4): 3.1934893
• Log P: 3.8059673
• 摩尔折射率: 113.2976 cm^3
• 极化性: 39.411423 Å^3
• 极化表面积: 55.3 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: 3.53
• LOG S: -3.77
• 极化表面积: 55.3 Å^2
• 可自由旋转的化学键: 6