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

• ChemBase编号: 765542
• 分子式: C19H23FN2O
• 平均质量: 314.3971232
• 单一同位素质量: 314.17944159
• SMILES: N1(C[C@H]([C@@H](CC1)c1ccc(cc1)F)O)Cc1ncc(cc1)CC
• Canonical SMILES: CCc1ccc(nc1)CN1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C19H23FN2O/c1-2-14-3-8-17(21-11-14)12-22-10-9-18(19(23)13-22)15-4-6-16(20)7-5-15/h3-8,11,18-19,23H,2,9-10,12-13H2,1H3/t18-,19+/m0/s1
• InChIKey: WEBMGYWHLRXWAL-RBUKOAKNSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.476159
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.2636931
• LogD (pH = 7.4): 2.8542948
• Log P: 3.1533735
• 摩尔折射率: 89.8503 cm^3
• 极化性: 34.661716 Å^3
• 极化表面积: 36.36 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: 3
• 质子供体: 1
• Log P: 3.15
• LOG S: -1.87
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4