4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one

• ChemBase编号: 688790
• 分子式: C17H24FNO2
• 平均质量: 293.3763632
• 单一同位素质量: 293.17910723
• SMILES: N1(C(=O)CCCc2ccc(F)cc2)C[C@H]([C@](CC1)(O)C)C
• Canonical SMILES: Fc1ccc(cc1)CCCC(=O)N1CC[C@]([C@@H](C1)C)(C)O
• InChI: InChI=1S/C17H24FNO2/c1-13-12-19(11-10-17(13,2)21)16(20)5-3-4-14-6-8-15(18)9-7-14/h6-9,13,21H,3-5,10-12H2,1-2H3/t13-,17+/m1/s1
• InChIKey: SOPXCYVDPVTWLY-DYVFJYSZSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one
• IUPAC传统名: 4-(4-fluorophenyl)-1-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]butan-1-one
• 别名: (3R*,4S*)-1-[4-(4-fluorophenyl)butanoyl]-3,4-dimethyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.716387
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.3612025
• LogD (pH = 7.4): 2.3612027
• Log P: 2.3612027
• 摩尔折射率: 81.1785 cm^3
• 极化性: 31.344347 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 2.92
• LOG S: -3.83
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4