4-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

• ChemBase编号: 730574
• 分子式: C16H17F3N4O2S
• 平均质量: 386.3919896
• 单一同位素质量: 386.10243146
• SMILES: n1c(NC(=O)N2CCC(c3cc(C(F)(F)F)ccc3)(CC2)O)snc1C
• Canonical SMILES: O=C(N1CCC(CC1)(O)c1cccc(c1)C(F)(F)F)Nc1snc(n1)C
• InChI: InChI=1S/C16H17F3N4O2S/c1-10-20-13(26-22-10)21-14(24)23-7-5-15(25,6-8-23)11-3-2-4-12(9-11)16(17,18)19/h2-4,9,25H,5-8H2,1H3,(H,20,21,22,24)
• InChIKey: UGYZDMPYQXUGDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• IUPAC传统名: 4-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide
• 别名: 4-hydroxy-N-(3-methyl-1,2,4-thiadiazol-5-yl)-4-[3-(trifluoromethyl)phenyl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 10.234978
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.661778
• LogD (pH = 7.4): 2.6611788
• Log P: 2.6617916
• 摩尔折射率: 92.7107 cm^3
• 极化性: 33.201897 Å^3
• 极化表面积: 78.35 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: 2
• Log P: 1.74
• LOG S: -3.5
• 极化表面积: 78.35 Å^2
• 可自由旋转的化学键: 2