3-(3-fluorophenoxymethyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine

• ChemBase编号: 354704
• 分子式: C16H18FN3O2S
• 平均质量: 335.3964232
• 单一同位素质量: 335.11037605
• SMILES: c1(C(=O)N2CC(COc3cc(F)ccc3)CCC2)c(nns1)C
• Canonical SMILES: Fc1cccc(c1)OCC1CCCN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C16H18FN3O2S/c1-11-15(23-19-18-11)16(21)20-7-3-4-12(9-20)10-22-14-6-2-5-13(17)8-14/h2,5-6,8,12H,3-4,7,9-10H2,1H3
• InChIKey: KJQCRRUFYZCPDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-fluorophenoxymethyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• IUPAC传统名: 3-(3-fluorophenoxymethyl)-1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)piperidine
• 别名: 3-[(3-fluorophenoxy)methyl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4208558
• LogD (pH = 7.4): 2.420856
• Log P: 2.420856
• 摩尔折射率: 86.5232 cm^3
• 极化性: 32.230003 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.44
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4