1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-[3-(trifluoromethyl)phenoxy]piperidine

• ChemBase编号: 724943
• 分子式: C16H16F3N3O2S
• 平均质量: 371.3773496
• 单一同位素质量: 371.09153243
• SMILES: c1(C(=O)N2CCC(Oc3cc(C(F)(F)F)ccc3)CC2)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCC(CC1)Oc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2S/c1-10-14(25-21-20-10)15(23)22-7-5-12(6-8-22)24-13-4-2-3-11(9-13)16(17,18)19/h2-4,9,12H,5-8H2,1H3
• InChIKey: JSIQJVORCHLOCG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.6538448
• LogD (pH = 7.4): 2.653845
• Log P: 2.653845
• 摩尔折射率: 87.5613 cm^3
• 极化性: 31.917488 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: 2.72
• LOG S: -4.23
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4