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

• ChemBase编号: 654976
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: n1nc(cn1CC1CN(c2ncc(C(=O)C)cc2)CCC1)CCO
• Canonical SMILES: OCCc1nnn(c1)CC1CCCN(C1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C17H23N5O2/c1-13(24)15-4-5-17(18-9-15)21-7-2-3-14(10-21)11-22-12-16(6-8-23)19-20-22/h4-5,9,12,14,23H,2-3,6-8,10-11H2,1H3
• InChIKey: WVZYSFBVNMLHNR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.417203
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.7861
• LogD (pH = 7.4): 0.92378414
• Log P: 0.9258813
• 摩尔折射率: 103.5397 cm^3
• 极化性: 34.324085 Å^3
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.12
• LOG S: -3.01
• 极化表面积: 84.14 Å^2
• 可自由旋转的化学键: 6