6-(4-{[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 577882
• 分子式: C17H22N6O
• 平均质量: 326.39618
• 单一同位素质量: 326.18550935
• SMILES: c1(nnn(c1)CC1CCN(c2ncc(C#N)cc2)CC1)C(O)(C)C
• Canonical SMILES: N#Cc1ccc(nc1)N1CCC(CC1)Cn1nnc(c1)C(O)(C)C
• InChI: InChI=1S/C17H22N6O/c1-17(2,24)15-12-23(21-20-15)11-13-5-7-22(8-6-13)16-4-3-14(9-18)10-19-16/h3-4,10,12-13,24H,5-8,11H2,1-2H3
• InChIKey: DALWNKMGIDFULW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-(4-{[4-(2-hydroxypropan-2-yl)-1H-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 6-(4-{[4-(2-hydroxypropan-2-yl)-1,2,3-triazol-1-yl]methyl}piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 6-(4-{[4-(1-hydroxy-1-methylethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)nicotinonitrile

理论计算性质

JChem

• Acid pKa: 13.692929
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.9468237
• LogD (pH = 7.4): 1.9472846
• Log P: 1.9472907
• 摩尔折射率: 103.4651 cm^3
• 极化性: 34.323685 Å^3
• 极化表面积: 90.86 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: 0.62
• LOG S: -2.37
• 极化表面积: 90.86 Å^2
• 可自由旋转的化学键: 4