N-(4-{1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

• ChemBase编号: 397652
• 分子式: C21H21N7O
• 平均质量: 387.43774
• 单一同位素质量: 387.18075833
• SMILES: n1n(cc(n1)c1ccc(NC(=O)C)cc1)C1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)n1nnc(c1)c1ccc(cc1)NC(=O)C
• InChI: InChI=1S/C21H21N7O/c1-15(29)24-18-6-4-16(5-7-18)20-14-28(26-25-20)19-8-11-27(12-9-19)21-17(13-22)3-2-10-23-21/h2-7,10,14,19H,8-9,11-12H2,1H3,(H,24,29)
• InChIKey: YNTLOOZNWYIPNV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide
• IUPAC传统名: N-(4-{1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1,2,3-triazol-4-yl}phenyl)acetamide
• 别名: N-(4-{1-[1-(3-cyanopyridin-2-yl)piperidin-4-yl]-1H-1,2,3-triazol-4-yl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.910734
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.440895
• LogD (pH = 7.4): 2.4418118
• Log P: 2.4418237
• 摩尔折射率: 122.7734 cm^3
• 极化性: 42.157005 Å^3
• 极化表面积: 99.73 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: 1
• Log P: 1.63
• LOG S: -3.68
• 极化表面积: 99.73 Å^2
• 可自由旋转的化学键: 4