1-[6-(4-{4-[hydroxy(phenyl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)pyridin-3-yl]ethan-1-one

• ChemBase编号: 537756
• 分子式: C21H23N5O2
• 平均质量: 377.43962
• 单一同位素质量: 377.185175
• SMILES: c1(nnn(c1)C1CCN(c2ncc(C(=O)C)cc2)CC1)C(c1ccccc1)O
• Canonical SMILES: OC(c1nnn(c1)C1CCN(CC1)c1ccc(cn1)C(=O)C)c1ccccc1
• InChI: InChI=1S/C21H23N5O2/c1-15(27)17-7-8-20(22-13-17)25-11-9-18(10-12-25)26-14-19(23-24-26)21(28)16-5-3-2-4-6-16/h2-8,13-14,18,21,28H,9-12H2,1H3
• InChIKey: VGVGYBDODCYRMJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[6-(4-{4-[hydroxy(phenyl)methyl]-1H-1,2,3-triazol-1-yl}piperidin-1-yl)pyridin-3-yl]ethan-1-one
• IUPAC传统名: 1-[6-(4-{4-[hydroxy(phenyl)methyl]-1,2,3-triazol-1-yl}piperidin-1-yl)pyridin-3-yl]ethanone
• 别名: 1-[6-(4-{4-[hydroxy(phenyl)methyl]-1H-1,2,3-triazol-1-yl}-1-piperidinyl)-3-pyridinyl]ethanone

理论计算性质

JChem

• Acid pKa: 12.826654
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.982822
• LogD (pH = 7.4): 2.1210322
• Log P: 2.1231406
• 摩尔折射率: 118.479 cm^3
• 极化性: 40.279823 Å^3
• 极化表面积: 84.14 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: 0.85
• LOG S: -2.67
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 5