(3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol

• ChemBase编号: 627356
• 分子式: C20H24F3N3O2
• 平均质量: 395.4186696
• 单一同位素质量: 395.18206168
• SMILES: N1(c2c3c(c(C(F)(F)F)ccc3)ncc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)c1ccnc2c1cccc2C(F)(F)F
• InChI: InChI=1S/C20H24F3N3O2/c21-20(22,23)15-3-1-2-14-16(4-8-24-19(14)15)26-11-7-17(18(28)12-26)25-9-5-13(27)6-10-25/h1-4,8,13,17-18,27-28H,5-7,9-12H2/t17-,18-/m1/s1
• InChIKey: LROMJZDCTPIBKF-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol
• IUPAC传统名: (3R,4R)-4-(4-hydroxypiperidin-1-yl)-1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-3-ol
• 别名: (3'R*,4'R*)-1'-[8-(trifluoromethyl)-4-quinolinyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.165722
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.258045
• LogD (pH = 7.4): 0.16709615
• Log P: 1.7713639
• 摩尔折射率: 100.6541 cm^3
• 极化性: 38.789196 Å^3
• 极化表面积: 59.83 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: 2
• Log P: 1.15
• LOG S: -2.06
• 极化表面积: 59.83 Å^2
• 可自由旋转的化学键: 3