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

• ChemBase编号: 852486
• 分子式: C18H26N4O
• 平均质量: 314.42524
• 单一同位素质量: 314.21066147
• SMILES: n1c(noc1C)CN(C1CCN(CC1)C)CCc1ccccc1
• Canonical SMILES: CN1CCC(CC1)N(Cc1noc(n1)C)CCc1ccccc1
• InChI: InChI=1S/C18H26N4O/c1-15-19-18(20-23-15)14-22(17-9-11-21(2)12-10-17)13-8-16-6-4-3-5-7-16/h3-7,17H,8-14H2,1-2H3
• InChIKey: LOSNSIDTYOXQSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-phenylethyl)piperidin-4-amine
• IUPAC传统名: 1-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-N-(2-phenylethyl)piperidin-4-amine
• 别名: 1-methyl-N-[(5-methyl-1,2,4-oxadiazol-3-yl)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): -1.1384702
• LogD (pH = 7.4): 0.89675754
• Log P: 2.4383068
• 摩尔折射率: 93.9869 cm^3
• 极化性: 35.613285 Å^3
• 极化表面积: 45.4 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: 0
• Log P: 2.52
• LOG S: -2.64
• 极化表面积: 45.4 Å^2
• 可自由旋转的化学键: 6