1-({4-methyl-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

• ChemBase编号: 755810
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1(c(nnc1C1CCN(C(=O)c2cnccc2)CC1)CN1CCCCCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCN(CC1)C(=O)c1cccnc1)CN1CCCCCC1
• InChI: InChI=1S/C21H30N6O/c1-25-19(16-26-11-4-2-3-5-12-26)23-24-20(25)17-8-13-27(14-9-17)21(28)18-7-6-10-22-15-18/h6-7,10,15,17H,2-5,8-9,11-14,16H2,1H3
• InChIKey: YZDUNCAWVWMZRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({4-methyl-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane
• IUPAC传统名: 1-({4-methyl-5-[1-(pyridine-3-carbonyl)piperidin-4-yl]-1,2,4-triazol-3-yl}methyl)azepane
• 别名: 1-({4-methyl-5-[1-(pyridin-3-ylcarbonyl)piperidin-4-yl]-4H-1,2,4-triazol-3-yl}methyl)azepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.9705581
• LogD (pH = 7.4): 0.61416036
• Log P: 0.9005851
• 摩尔折射率: 111.6902 cm^3
• 极化性: 41.721912 Å^3
• 极化表面积: 67.15 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: 1.0
• LOG S: -2.84
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4