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

• ChemBase编号: 624113
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(noc1CC)CN(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CCc1onc(n1)CN(C1CCN(CC1)C)CCc1ccccc1
• InChI: InChI=1S/C19H28N4O/c1-3-19-20-18(21-24-19)15-23(17-10-12-22(2)13-11-17)14-9-16-7-5-4-6-8-16/h4-8,17H,3,9-15H2,1-2H3
• InChIKey: HPKRHYDKRQORDG-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-methyl-N-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-N-(2-phenylethyl)piperidin-4-amine
• 别名: N-[(5-ethyl-1,2,4-oxadiazol-3-yl)methyl]-1-methyl-N-(2-phenylethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.48673883
• LogD (pH = 7.4): 1.5464495
• Log P: 3.0872767
• 摩尔折射率: 98.6138 cm^3
• 极化性: 37.456097 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 3.05
• LOG S: -3.19
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 7