4-{2-methoxy-5-[3-methyl-1-(1-methylpiperidin-4-yl)-1H-1,2,4-triazol-5-yl]phenyl}morpholine

• ChemBase编号: 521382
• 分子式: C20H29N5O2
• 平均质量: 371.47656
• 单一同位素质量: 371.23212519
• SMILES: c1(n(nc(n1)C)C1CCN(CC1)C)c1cc(N2CCOCC2)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1N1CCOCC1)c1nc(nn1C1CCN(CC1)C)C
• InChI: InChI=1S/C20H29N5O2/c1-15-21-20(25(22-15)17-6-8-23(2)9-7-17)16-4-5-19(26-3)18(14-16)24-10-12-27-13-11-24/h4-5,14,17H,6-13H2,1-3H3
• InChIKey: QPCRVGDBBWAARD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2483897
• LogD (pH = 7.4): 0.42846626
• Log P: 1.9843906
• 摩尔折射率: 129.2789 cm^3
• 极化性: 41.03334 Å^3
• 极化表面积: 55.65 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: 5
• 质子供体: 0
• Log P: 1.93
• LOG S: -2.55
• 极化表面积: 55.65 Å^2
• 可自由旋转的化学键: 4