4-[(4-methyl-5-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine

• ChemBase编号: 822185
• 分子式: C21H31N5O
• 平均质量: 369.50374
• 单一同位素质量: 369.25286064
• SMILES: n1(c(nnc1C1CCN(Cc2ccc(cc2)C)CC1)CN1CCOCC1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C21H31N5O/c1-17-3-5-18(6-4-17)15-25-9-7-19(8-10-25)21-23-22-20(24(21)2)16-26-11-13-27-14-12-26/h3-6,19H,7-16H2,1-2H3
• InChIKey: DSUPJJSDNWGQMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(4-methyl-5-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-4H-1,2,4-triazol-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(4-methyl-5-{1-[(4-methylphenyl)methyl]piperidin-4-yl}-1,2,4-triazol-3-yl)methyl]morpholine
• 别名: 4-({4-methyl-5-[1-(4-methylbenzyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.3822159
• LogD (pH = 7.4): 0.37202847
• Log P: 1.761648
• 摩尔折射率: 110.8907 cm^3
• 极化性: 41.845734 Å^3
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.06
• LOG S: -2.65
• 极化表面积: 46.42 Å^2
• 可自由旋转的化学键: 5