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

• ChemBase编号: 748292
• 分子式: C20H30N6O
• 平均质量: 370.4918
• 单一同位素质量: 370.24810961
• SMILES: c1(n(nc(n1)CC)C1CCN(CC1)C)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: CCc1nn(c(n1)C(c1cccnc1)N1CCOCC1)C1CCN(CC1)C
• InChI: InChI=1S/C20H30N6O/c1-3-18-22-20(26(23-18)17-6-9-24(2)10-7-17)19(16-5-4-8-21-15-16)25-11-13-27-14-12-25/h4-5,8,15,17,19H,3,6-7,9-14H2,1-2H3
• InChIKey: VPXQLSDOFMWVQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.6846279
• LogD (pH = 7.4): 0.106452875
• Log P: 1.34085
• 摩尔折射率: 117.9831 cm^3
• 极化性: 41.010387 Å^3
• 极化表面积: 59.31 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: 6
• 质子供体: 0
• Log P: 0.92
• LOG S: -0.38
• 极化表面积: 59.31 Å^2
• 可自由旋转的化学键: 5