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

• ChemBase编号: 344133
• 分子式: C17H22N4O2S
• 平均质量: 346.44718
• 单一同位素质量: 346.14634696
• SMILES: c1(C(=O)N2CC(OCc3cnccc3)CCC2)c(nns1)CCC
• Canonical SMILES: CCCc1nnsc1C(=O)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H22N4O2S/c1-2-5-15-16(24-20-19-15)17(22)21-9-4-7-14(11-21)23-12-13-6-3-8-18-10-13/h3,6,8,10,14H,2,4-5,7,9,11-12H2,1H3
• InChIKey: KNZWCCKHNKQCGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• IUPAC传统名: 3-({[1-(4-propyl-1,2,3-thiadiazole-5-carbonyl)piperidin-3-yl]oxy}methyl)pyridine
• 别名: 3-[({1-[(4-propyl-1,2,3-thiadiazol-5-yl)carbonyl]-3-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): 2.1341312
• LogD (pH = 7.4): 2.1934543
• Log P: 2.1942797
• 摩尔折射率: 93.5417 cm^3
• 极化性: 35.30085 Å^3
• 极化表面积: 68.21 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: 0
• Log P: 1.2
• LOG S: -1.45
• 极化表面积: 68.21 Å^2
• 可自由旋转的化学键: 6