(3S,4R)-3-ethyl-4-methyl-1-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbonyl}piperidin-4-ol

• ChemBase编号: 745550
• 分子式: C17H21F3N4O2S
• 平均质量: 402.4344496
• 单一同位素质量: 402.13373159
• SMILES: n1(c(C(F)(F)F)cc(n1)C)c1nc(C(=O)N2C[C@@H]([C@@](CC2)(O)C)CC)cs1
• Canonical SMILES: CC[C@H]1CN(CC[C@@]1(C)O)C(=O)c1csc(n1)n1nc(cc1C(F)(F)F)C
• InChI: InChI=1S/C17H21F3N4O2S/c1-4-11-8-23(6-5-16(11,3)26)14(25)12-9-27-15(21-12)24-13(17(18,19)20)7-10(2)22-24/h7,9,11,26H,4-6,8H2,1-3H3/t11-,16+/m0/s1
• InChIKey: BWLKLGAJKDOFLT-MEDUHNTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,4R)-3-ethyl-4-methyl-1-{2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazole-4-carbonyl}piperidin-4-ol
• IUPAC传统名: (3S,4R)-3-ethyl-4-methyl-1-{2-[3-methyl-5-(trifluoromethyl)pyrazol-1-yl]-1,3-thiazole-4-carbonyl}piperidin-4-ol
• 别名: (3S*,4R*)-3-ethyl-4-methyl-1-({2-[3-methyl-5-(trifluoromethyl)-1H-pyrazol-1-yl]-1,3-thiazol-4-yl}carbonyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.708082
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5376267
• LogD (pH = 7.4): 2.5376973
• Log P: 2.537698
• 摩尔折射率: 95.4238 cm^3
• 极化性: 35.080578 Å^3
• 极化表面积: 71.25 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: 1
• Log P: 2.09
• LOG S: -3.92
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3