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

• ChemBase编号: 792833
• 分子式: C17H20FN3O2S
• 平均质量: 349.4230032
• 单一同位素质量: 349.12602612
• SMILES: c1(C(=O)N2CC(COc3ccc(F)cc3)CCC2)c(nns1)CC
• Canonical SMILES: CCc1nnsc1C(=O)N1CCCC(C1)COc1ccc(cc1)F
• InChI: InChI=1S/C17H20FN3O2S/c1-2-15-16(24-20-19-15)17(22)21-9-3-4-12(10-21)11-23-14-7-5-13(18)6-8-14/h5-8,12H,2-4,9-11H2,1H3
• InChIKey: IPHMHOOBPXYFAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.1213918
• LogD (pH = 7.4): 3.121392
• Log P: 3.121392
• 摩尔折射率: 91.1501 cm^3
• 极化性: 34.05574 Å^3
• 极化表面积: 55.32 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: 0
• Log P: 2.66
• LOG S: -4.02
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 5