N-[(3R,4R)-4-hydroxypiperidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

• ChemBase编号: 790409
• 分子式: C16H16F3N3O2S
• 平均质量: 371.3773496
• 单一同位素质量: 371.09153243
• SMILES: c1(nc(sc1)c1ccc(C(F)(F)F)cc1)C(=O)N[C@H]1[C@@H](CCNC1)O
• Canonical SMILES: O[C@@H]1CCNC[C@H]1NC(=O)c1csc(n1)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C16H16F3N3O2S/c17-16(18,19)10-3-1-9(2-4-10)15-22-12(8-25-15)14(24)21-11-7-20-6-5-13(11)23/h1-4,8,11,13,20,23H,5-7H2,(H,21,24)/t11-,13-/m1/s1
• InChIKey: HKQHLJWOMNREPS-DGCLKSJQSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R,4R)-4-hydroxypiperidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• IUPAC传统名: N-[(3R,4R)-4-hydroxypiperidin-3-yl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide
• 别名: N-[(3R*,4R*)-4-hydroxy-3-piperidinyl]-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 14.3603325
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.0653026
• LogD (pH = 7.4): 0.4412134
• Log P: 1.9482875
• 摩尔折射率: 97.1983 cm^3
• 极化性: 33.03493 Å^3
• 极化表面积: 74.25 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: 3
• Log P: 2.13
• LOG S: -3.73
• 极化表面积: 74.25 Å^2
• 可自由旋转的化学键: 4