(3R,4S)-3,4-dimethyl-1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-4-ol

• ChemBase编号: 727744
• 分子式: C16H18F3N3O2
• 平均质量: 341.3282296
• 单一同位素质量: 341.13511149
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1C[C@H]([C@](CC1)(O)C)C)c2)C(F)(F)F
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)C(=O)c1ccc2c(c1)nc([nH]2)C(F)(F)F
• InChI: InChI=1S/C16H18F3N3O2/c1-9-8-22(6-5-15(9,2)24)13(23)10-3-4-11-12(7-10)21-14(20-11)16(17,18)19/h3-4,7,9,24H,5-6,8H2,1-2H3,(H,20,21)/t9-,15+/m1/s1
• InChIKey: XYPGFAKQZZUSMD-PSLIRLAXSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4S)-3,4-dimethyl-1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-4-ol
• IUPAC传统名: (3R,4S)-3,4-dimethyl-1-[2-(trifluoromethyl)-1H-1,3-benzodiazole-5-carbonyl]piperidin-4-ol
• 别名: (3R*,4S*)-3,4-dimethyl-1-{[2-(trifluoromethyl)-1H-benzimidazol-5-yl]carbonyl}piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 8.735224
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8904665
• LogD (pH = 7.4): 1.8736793
• Log P: 1.8908496
• 摩尔折射率: 82.0701 cm^3
• 极化性: 31.366293 Å^3
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.2
• LOG S: -2.71
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2