3-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,2-oxazol-5-amine

• ChemBase编号: 824954
• 分子式: C17H23N3O
• 平均质量: 285.38402
• 单一同位素质量: 285.18411237
• SMILES: c1(c(onc1C)NCC1CCN(CC1)C)c1ccccc1
• Canonical SMILES: CN1CCC(CC1)CNc1onc(c1c1ccccc1)C
• InChI: InChI=1S/C17H23N3O/c1-13-16(15-6-4-3-5-7-15)17(21-19-13)18-12-14-8-10-20(2)11-9-14/h3-7,14,18H,8-12H2,1-2H3
• InChIKey: MBWCWCSIVKLGES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,2-oxazol-5-amine
• IUPAC传统名: 3-methyl-N-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,2-oxazol-5-amine
• 别名: 3-methyl-N-[(1-methyl-4-piperidinyl)methyl]-4-phenyl-5-isoxazolamine

理论计算性质

JChem

• Acid pKa: 15.286576
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.1297597
• LogD (pH = 7.4): 0.35061687
• Log P: 2.1658628
• 摩尔折射率: 86.9439 cm^3
• 极化性: 33.877243 Å^3
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.1
• LOG S: -2.92
• 极化表面积: 41.3 Å^2
• 可自由旋转的化学键: 4