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

• ChemBase编号: 763744
• 分子式: C20H24N4O2
• 平均质量: 352.43016
• 单一同位素质量: 352.18992603
• SMILES: n1c(noc1CC)CNC1CCN(c2ccc(c3occc3)cc2)CC1
• Canonical SMILES: CCc1onc(n1)CNC1CCN(CC1)c1ccc(cc1)c1ccco1
• InChI: InChI=1S/C20H24N4O2/c1-2-20-22-19(23-26-20)14-21-16-9-11-24(12-10-16)17-7-5-15(6-8-17)18-4-3-13-25-18/h3-8,13,16,21H,2,9-12,14H2,1H3
• InChIKey: VRAFVUJCMVJFOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[4-(furan-2-yl)phenyl]piperidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[4-(furan-2-yl)phenyl]piperidin-4-amine
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-[4-(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): 1.8205721
• LogD (pH = 7.4): 3.2244344
• Log P: 3.387995
• 摩尔折射率: 101.9771 cm^3
• 极化性: 39.429787 Å^3
• 极化表面积: 67.33 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: 1
• Log P: 3.11
• LOG S: -3.42
• 极化表面积: 67.33 Å^2
• 可自由旋转的化学键: 6