3-({[1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine

• ChemBase编号: 726420
• 分子式: C16H20N4O2S
• 平均质量: 332.4206
• 单一同位素质量: 332.1306969
• SMILES: c1(C(=O)N2CCC(CC2)OCc2cnccc2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C16H20N4O2S/c1-2-14-15(23-19-18-14)16(21)20-8-5-13(6-9-20)22-11-12-4-3-7-17-10-12/h3-4,7,10,13H,2,5-6,8-9,11H2,1H3
• InChIKey: PLJUBTNFSXWOJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)piperidin-4-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2321588
• LogD (pH = 7.4): 1.2914827
• Log P: 1.2923081
• 摩尔折射率: 89.1615 cm^3
• 极化性: 33.46886 Å^3
• 极化表面积: 68.21 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: 0
• Log P: 0.74
• LOG S: -0.96
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 5