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

• ChemBase编号: 467626
• 分子式: C16H21N5OS
• 平均质量: 331.43584
• 单一同位素质量: 331.14668132
• SMILES: s1c(nnc1N)CC(=O)N1C(CCc2ncccc2)CCCC1
• Canonical SMILES: Nc1nnc(s1)CC(=O)N1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C16H21N5OS/c17-16-20-19-14(23-16)11-15(22)21-10-4-2-6-13(21)8-7-12-5-1-3-9-18-12/h1,3,5,9,13H,2,4,6-8,10-11H2,(H2,17,20)
• InChIKey: BESZLQUDRFUNJS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.154538
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2360461
• LogD (pH = 7.4): 1.2827662
• Log P: 1.2833984
• 摩尔折射率: 91.1634 cm^3
• 极化性: 34.15403 Å^3
• 极化表面积: 85.0 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: 4
• 质子供体: 1
• Log P: 1.51
• LOG S: -1.61
• 极化表面积: 85.0 Å^2
• 可自由旋转的化学键: 5