(3S,4S)-4-(4-fluorophenyl)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-ol

• ChemBase编号: 371690
• 分子式: C20H24FNO3
• 平均质量: 345.4078632
• 单一同位素质量: 345.17402185
• SMILES: N1(Cc2c(OCCO)cccc2)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: OCCOc1ccccc1CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C20H24FNO3/c21-17-7-5-15(6-8-17)18-9-10-22(14-19(18)24)13-16-3-1-2-4-20(16)25-12-11-23/h1-8,18-19,23-24H,9-14H2/t18-,19+/m0/s1
• InChIKey: DKPONYUWHJXOSH-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-(4-fluorophenyl)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-(4-fluorophenyl)-1-{[2-(2-hydroxyethoxy)phenyl]methyl}piperidin-3-ol
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-[2-(2-hydroxyethoxy)benzyl]piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.384005
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.16972032
• LogD (pH = 7.4): 1.604324
• Log P: 2.4838107
• 摩尔折射率: 95.6427 cm^3
• 极化性: 36.94083 Å^3
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.66
• LOG S: -2.98
• 极化表面积: 52.93 Å^2
• 可自由旋转的化学键: 6