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

• ChemBase编号: 529328
• 分子式: C21H22N6O
• 平均质量: 374.43898
• 单一同位素质量: 374.18550935
• SMILES: c1(nnn(c1)CC1CCN(c2c(C#N)cccn2)CC1)C(c1ccccc1)O
• Canonical SMILES: N#Cc1cccnc1N1CCC(CC1)Cn1nnc(c1)C(c1ccccc1)O
• InChI: InChI=1S/C21H22N6O/c22-13-18-7-4-10-23-21(18)26-11-8-16(9-12-26)14-27-15-19(24-25-27)20(28)17-5-2-1-3-6-17/h1-7,10,15-16,20,28H,8-9,11-12,14H2
• InChIKey: JFVCFPDFNULBJP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.828832
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8812592
• LogD (pH = 7.4): 2.8821766
• Log P: 2.88219
• 摩尔折射率: 118.6158 cm^3
• 极化性: 40.215603 Å^3
• 极化表面积: 90.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.26
• LOG S: -3.27
• 极化表面积: 90.86 Å^2
• 可自由旋转的化学键: 5