(3S,4S)-4-(4-fluorophenyl)-1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-3-ol

• ChemBase编号: 524637
• 分子式: C19H22FNO2
• 平均质量: 315.3818832
• 单一同位素质量: 315.16345717
• SMILES: c1(CN2C[C@H]([C@@H](CC2)c2ccc(cc2)F)O)c(ccc(c1)C)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc(cc1)F)Cc1cc(C)ccc1O
• InChI: InChI=1S/C19H22FNO2/c1-13-2-7-18(22)15(10-13)11-21-9-8-17(19(23)12-21)14-3-5-16(20)6-4-14/h2-7,10,17,19,22-23H,8-9,11-12H2,1H3/t17-,19+/m0/s1
• InChIKey: NTOKFSKZWPIKQF-PKOBYXMFSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-[(2-hydroxy-5-methylphenyl)methyl]piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-(2-hydroxy-5-methylbenzyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 8.593543
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.2287329
• LogD (pH = 7.4): 1.659644
• Log P: 2.6830616
• 摩尔折射率: 89.9093 cm^3
• 极化性: 34.323315 Å^3
• 极化表面积: 43.7 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: 2
• Log P: 3.4
• LOG S: -2.81
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 3