1-(2,3-dimethylphenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-amine

• ChemBase编号: 667178
• 分子式: C18H26N4O2
• 平均质量: 330.42464
• 单一同位素质量: 330.20557609
• SMILES: n1c(noc1COC)CNC1CCN(c2c(c(ccc2)C)C)CC1
• Canonical SMILES: COCc1onc(n1)CNC1CCN(CC1)c1cccc(c1C)C
• InChI: InChI=1S/C18H26N4O2/c1-13-5-4-6-16(14(13)2)22-9-7-15(8-10-22)19-11-17-20-18(12-23-3)24-21-17/h4-6,15,19H,7-12H2,1-3H3
• InChIKey: FGVACRLEPSIGAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2,3-dimethylphenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-amine
• IUPAC传统名: 1-(2,3-dimethylphenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-amine
• 别名: 1-(2,3-dimethylphenyl)-N-{[5-(methoxymethyl)-1,2,4-oxadiazol-3-yl]methyl}piperidin-4-amine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2340558
• LogD (pH = 7.4): 2.6445024
• Log P: 2.7965188
• 摩尔折射率: 96.3589 cm^3
• 极化性: 35.92134 Å^3
• 极化表面积: 63.42 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: 1.76
• LOG S: -2.11
• 极化表面积: 63.42 Å^2
• 可自由旋转的化学键: 6