(4S)-1-[4-(4-fluorophenyl)benzoyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 356508
• 分子式: C21H24FNO2
• 平均质量: 341.4191632
• 单一同位素质量: 341.17910723
• SMILES: N1(C(=O)c2ccc(c3ccc(cc3)F)cc2)CC([C@](CC1)(O)C)(C)C
• Canonical SMILES: Fc1ccc(cc1)c1ccc(cc1)C(=O)N1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C21H24FNO2/c1-20(2)14-23(13-12-21(20,3)25)19(24)17-6-4-15(5-7-17)16-8-10-18(22)11-9-16/h4-11,25H,12-14H2,1-3H3/t21-/m0/s1
• InChIKey: PDCXODGMMBMUQF-NRFANRHFSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[4-(4-fluorophenyl)benzoyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[4-(4-fluorophenyl)benzoyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-[(4'-fluorobiphenyl-4-yl)carbonyl]-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5038805
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6314766
• LogD (pH = 7.4): 3.6314769
• Log P: 3.6314769
• 摩尔折射率: 97.4042 cm^3
• 极化性: 38.375412 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.37
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2