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

• ChemBase编号: 785146
• 分子式: C19H28N4O
• 平均质量: 328.45182
• 单一同位素质量: 328.22631154
• SMILES: n1c(noc1CNC1CCN(CC1)CC(C)C)c1c(C)cccc1
• Canonical SMILES: CC(CN1CCC(CC1)NCc1onc(n1)c1ccccc1C)C
• InChI: InChI=1S/C19H28N4O/c1-14(2)13-23-10-8-16(9-11-23)20-12-18-21-19(22-24-18)17-7-5-4-6-15(17)3/h4-7,14,16,20H,8-13H2,1-3H3
• InChIKey: LRBLCFFEXSLVFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.4516611
• LogD (pH = 7.4): 1.1127403
• Log P: 3.5972507
• 摩尔折射率: 108.8967 cm^3
• 极化性: 38.229553 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: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -4.21
• 极化表面积: 54.19 Å^2
• 可自由旋转的化学键: 6