2-(3-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 684515
• 分子式: C18H25FN2O3
• 平均质量: 336.4011032
• 单一同位素质量: 336.18492089
• SMILES: N1(C(=O)Cc2cc(F)ccc2)C[C@H]([C@H](N2CCC(CC2)O)CC1)O
• Canonical SMILES: OC1CCN(CC1)[C@@H]1CCN(C[C@H]1O)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C18H25FN2O3/c19-14-3-1-2-13(10-14)11-18(24)21-9-6-16(17(23)12-21)20-7-4-15(22)5-8-20/h1-3,10,15-17,22-23H,4-9,11-12H2/t16-,17-/m1/s1
• InChIKey: JLCGLWQNXXTDIW-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(3-fluorophenyl)-1-[(3R,4R)-3-hydroxy-4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]ethanone
• 别名: (3'R*,4'R*)-1'-[(3-fluorophenyl)acetyl]-1,4'-bipiperidine-3',4-diol

理论计算性质

JChem

• Acid pKa: 14.16122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.940271
• LogD (pH = 7.4): -1.2207305
• Log P: 0.0486766
• 摩尔折射率: 89.4701 cm^3
• 极化性: 34.635303 Å^3
• 极化表面积: 64.01 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: 1.11
• LOG S: -2.11
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3