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

• ChemBase编号: 512849
• 分子式: C17H20F3N3O2
• 平均质量: 355.3548096
• 单一同位素质量: 355.15076156
• SMILES: c1(nc2c([nH]1)ccc(C(=O)N1CC([C@](CC1)(O)C)(C)C)c2)C(F)(F)F
• Canonical SMILES: O=C(c1ccc2c(c1)nc([nH]2)C(F)(F)F)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C17H20F3N3O2/c1-15(2)9-23(7-6-16(15,3)25)13(24)10-4-5-11-12(8-10)22-14(21-11)17(18,19)20/h4-5,8,25H,6-7,9H2,1-3H3,(H,21,22)/t16-/m0/s1
• InChIKey: DHZVINCRQWILLZ-INIZCTEOSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 8.735096
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.382818
• LogD (pH = 7.4): 2.366026
• Log P: 2.3832011
• 摩尔折射率: 86.413 cm^3
• 极化性: 33.18511 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: 1.74
• LOG S: -3.28
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 2