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

• ChemBase编号: 640577
• 分子式: C20H31N7O
• 平均质量: 385.50644
• 单一同位素质量: 385.25900865
• SMILES: n1(c(nnc1C1CCN(Cc2nc(ncc2)CC)CC1)CN1CCOCC1)C
• Canonical SMILES: CCc1nccc(n1)CN1CCC(CC1)c1nnc(n1C)CN1CCOCC1
• InChI: InChI=1S/C20H31N7O/c1-3-18-21-7-4-17(22-18)14-26-8-5-16(6-9-26)20-24-23-19(25(20)2)15-27-10-12-28-13-11-27/h4,7,16H,3,5-6,8-15H2,1-2H3
• InChIKey: AEPVGUJNFYQWBW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.132833
• LogD (pH = 7.4): 0.35452512
• Log P: 0.5245882
• 摩尔折射率: 111.2429 cm^3
• 极化性: 41.903793 Å^3
• 极化表面积: 72.2 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: 7
• 质子供体: 0
• Log P: -0.14
• LOG S: -2.19
• 极化表面积: 72.2 Å^2
• 可自由旋转的化学键: 6