2,2,6,6-tetramethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine

• ChemBase编号: 733151
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(oc(n1)CNC1CC(NC(C1)(C)C)(C)C)c1ccccc1
• Canonical SMILES: CC1(C)CC(NCc2nnc(o2)c2ccccc2)CC(N1)(C)C
• InChI: InChI=1S/C18H26N4O/c1-17(2)10-14(11-18(3,4)22-17)19-12-15-20-21-16(23-15)13-8-6-5-7-9-13/h5-9,14,19,22H,10-12H2,1-4H3
• InChIKey: SFCNXKOVWFYDLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,6,6-tetramethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine
• IUPAC传统名: 2,2,6,6-tetramethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine
• 别名: 2,2,6,6-tetramethyl-N-[(5-phenyl-1,3,4-oxadiazol-2-yl)methyl]piperidin-4-amine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.367458
• LogD (pH = 7.4): -1.2922192
• Log P: 1.6490326
• 摩尔折射率: 102.9306 cm^3
• 极化性: 36.465595 Å^3
• 极化表面积: 62.98 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: 5
• 质子供体: 2
• Log P: 2.33
• LOG S: -2.48
• 极化表面积: 62.98 Å^2
• 可自由旋转的化学键: 4