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

• ChemBase编号: 336303
• 分子式: C23H28N4O
• 平均质量: 376.49462
• 单一同位素质量: 376.22631154
• SMILES: n1c(onc1CC)CNC1CCN(c2cc(c3cc(ccc3)C)ccc2)CC1
• Canonical SMILES: CCc1noc(n1)CNC1CCN(CC1)c1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C23H28N4O/c1-3-22-25-23(28-26-22)16-24-20-10-12-27(13-11-20)21-9-5-8-19(15-21)18-7-4-6-17(2)14-18/h4-9,14-15,20,24H,3,10-13,16H2,1-2H3
• InChIKey: ZPXUAKLZBGQKHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1035883
• LogD (pH = 7.4): 4.6172614
• Log P: 4.832206
• 摩尔折射率: 114.6274 cm^3
• 极化性: 44.36225 Å^3
• 极化表面积: 54.19 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: 4
• 质子供体: 1
• Log P: 4.22
• LOG S: -4.54
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6