N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[3-(furan-2-yl)phenyl]piperidin-4-amine

• ChemBase编号: 520257
• 分子式: C21H26N4O2
• 平均质量: 366.45674
• 单一同位素质量: 366.20557609
• SMILES: n1c(onc1CC)CCNC1CCN(c2cc(c3occc3)ccc2)CC1
• Canonical SMILES: CCc1noc(n1)CCNC1CCN(CC1)c1cccc(c1)c1ccco1
• InChI: InChI=1S/C21H26N4O2/c1-2-20-23-21(27-24-20)8-11-22-17-9-12-25(13-10-17)18-6-3-5-16(15-18)19-7-4-14-26-19/h3-7,14-15,17,22H,2,8-13H2,1H3
• InChIKey: BSTAOZIIBBSCMI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[3-(furan-2-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[3-(furan-2-yl)phenyl]piperidin-4-amine
• 别名: N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-1-[3-(2-furyl)phenyl]-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.30500418
• LogD (pH = 7.4): 1.5564035
• Log P: 3.5787754
• 摩尔折射率: 106.6765 cm^3
• 极化性: 41.198494 Å^3
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.95
• LOG S: -3.38
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 7