(4S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3,4-trimethylpiperidin-4-ol

• ChemBase编号: 319791
• 分子式: C16H24FNO2
• 平均质量: 281.3656632
• 单一同位素质量: 281.17910723
• SMILES: C1([C@](CCN(C1)Cc1c(cc(cc1)OC)F)(O)C)(C)C
• Canonical SMILES: COc1ccc(c(c1)F)CN1CC[C@](C(C1)(C)C)(C)O
• InChI: InChI=1S/C16H24FNO2/c1-15(2)11-18(8-7-16(15,3)19)10-12-5-6-13(20-4)9-14(12)17/h5-6,9,19H,7-8,10-11H2,1-4H3/t16-/m0/s1
• InChIKey: VDQSIZSJDQAVDX-INIZCTEOSA-N

名称和登记号

名称

• IUPAC标准名: (4S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3,4-trimethylpiperidin-4-ol
• IUPAC传统名: (4S)-1-[(2-fluoro-4-methoxyphenyl)methyl]-3,3,4-trimethylpiperidin-4-ol
• 别名: (4S*)-1-(2-fluoro-4-methoxybenzyl)-3,3,4-trimethylpiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.5055485
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.2398854
• LogD (pH = 7.4): 1.9589266
• Log P: 2.4699848
• 摩尔折射率: 78.4021 cm^3
• 极化性: 30.487505 Å^3
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.5
• LOG S: -2.38
• 极化表面积: 32.7 Å^2
• 可自由旋转的化学键: 3