4-[(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)(pyridin-3-yl)methyl]morpholine

• ChemBase编号: 860456
• 分子式: C19H27N5O
• 平均质量: 341.45058
• 单一同位素质量: 341.22156051
• SMILES: c1(n(nc(n1)C)C1CCCCC1)C(N1CCOCC1)c1cnccc1
• Canonical SMILES: Cc1nn(c(n1)C(c1cccnc1)N1CCOCC1)C1CCCCC1
• InChI: InChI=1S/C19H27N5O/c1-15-21-19(24(22-15)17-7-3-2-4-8-17)18(16-6-5-9-20-14-16)23-10-12-25-13-11-23/h5-6,9,14,17-18H,2-4,7-8,10-13H2,1H3
• InChIKey: WZHVKTBCJGDSJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)(pyridin-3-yl)methyl]morpholine
• IUPAC传统名: 4-[(2-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)(pyridin-3-yl)methyl]morpholine
• 别名: 4-[(1-cyclohexyl-3-methyl-1H-1,2,4-triazol-5-yl)(pyridin-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): 2.3230007
• LogD (pH = 7.4): 2.353813
• Log P: 2.3542185
• 摩尔折射率: 108.9193 cm^3
• 极化性: 37.64221 Å^3
• 极化表面积: 56.07 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: 1.85
• LOG S: -0.96
• 极化表面积: 56.07 Å^2
• 可自由旋转的化学键: 4