(3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol

• ChemBase编号: 554469
• 分子式: C20H28FN3O2
• 平均质量: 361.4536232
• 单一同位素质量: 361.21655537
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)Cc1[nH]c2c(c1C)cc(cc2)F
• InChI: InChI=1S/C20H28FN3O2/c1-13-16-10-14(21)2-3-17(16)22-18(13)11-23-7-6-19(20(26)12-23)24-8-4-15(25)5-9-24/h2-3,10,15,19-20,22,25-26H,4-9,11-12H2,1H3/t19-,20-/m1/s1
• InChIKey: PFUGDOQIUUGYAM-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• IUPAC传统名: (3R,4R)-1-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-4-(4-hydroxypiperidin-1-yl)piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.176803
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -3.0302765
• LogD (pH = 7.4): -0.79996043
• Log P: 1.2441001
• 摩尔折射率: 101.0948 cm^3
• 极化性: 40.030838 Å^3
• 极化表面积: 62.73 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: 4
• 质子供体: 3
• Log P: 1.43
• LOG S: -2.45
• 极化表面积: 62.73 Å^2
• 可自由旋转的化学键: 3