2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 687939
• 分子式: C15H21N7O
• 平均质量: 315.37354
• 单一同位素质量: 315.18075833
• SMILES: n1(c(nnn1)N)CC(=O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: O=C(N1CCCCC1CCc1ccccn1)Cn1nnnc1N
• InChI: InChI=1S/C15H21N7O/c16-15-18-19-20-22(15)11-14(23)21-10-4-2-6-13(21)8-7-12-5-1-3-9-17-12/h1,3,5,9,13H,2,4,6-8,10-11H2,(H2,16,18,20)
• InChIKey: JJDIFSYIENROEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-amino-1H-1,2,3,4-tetrazol-1-yl)-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-amino-1,2,3,4-tetrazol-1-yl)-1-{2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}ethanone
• 别名: 1-{2-oxo-2-[2-(2-pyridin-2-ylethyl)piperidin-1-yl]ethyl}-1H-tetrazol-5-amine

理论计算性质

JChem

• Acid pKa: 17.2892
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.3031585
• LogD (pH = 7.4): 0.3498763
• Log P: 0.3505083
• 摩尔折射率: 98.6086 cm^3
• 极化性: 32.31459 Å^3
• 极化表面积: 102.82 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: 0.37
• LOG S: -0.52
• 极化表面积: 102.82 Å^2
• 可自由旋转的化学键: 5