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

• ChemBase编号: 640686
• 分子式: C19H31N7O
• 平均质量: 373.49574
• 单一同位素质量: 373.25900865
• SMILES: n1(c(nnc1C1CCN(CC1)CCN1CCOCC1)Cn1c(ncc1)C)C
• Canonical SMILES: Cc1nccn1Cc1nnc(n1C)C1CCN(CC1)CCN1CCOCC1
• InChI: InChI=1S/C19H31N7O/c1-16-20-5-8-26(16)15-18-21-22-19(23(18)2)17-3-6-24(7-4-17)9-10-25-11-13-27-14-12-25/h5,8,17H,3-4,6-7,9-15H2,1-2H3
• InChIKey: ZIAIKUIFEGLEAC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -4.5362453
• LogD (pH = 7.4): -2.0546484
• Log P: -0.44625482
• 摩尔折射率: 107.6181 cm^3
• 极化性: 40.434307 Å^3
• 极化表面积: 64.24 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: 6
• 质子供体: 0
• Log P: -0.21
• LOG S: -2.05
• 极化表面积: 64.24 Å^2
• 可自由旋转的化学键: 6