1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol

• ChemBase编号: 766932
• 分子式: C16H16F3N3O2S
• 平均质量: 371.3773496
• 单一同位素质量: 371.09153243
• SMILES: c1(C(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)c(nns1)C
• Canonical SMILES: O=C(c1snnc1C)N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2S/c1-10-13(25-21-20-10)14(23)22-7-5-15(24,6-8-22)11-3-2-4-12(9-11)16(17,18)19/h2-4,9,24H,5-8H2,1H3
• InChIKey: FIBMCQWMFGZHGN-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)phenyl]piperidin-4-ol
• IUPAC传统名: 1-(4-methyl-1,2,3-thiadiazole-5-carbonyl)-4-[3-(trifluoromethyl)phenyl]piperidin-4-ol
• 别名: 1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]-4-[3-(trifluoromethyl)phenyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.929953
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.9679352
• LogD (pH = 7.4): 1.9679352
• Log P: 1.9679353
• 摩尔折射率: 87.8036 cm^3
• 极化性: 31.860933 Å^3
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.38
• LOG S: -3.09
• 极化表面积: 66.32 Å^2
• 可自由旋转的化学键: 3