(3S,4S)-4-[(dimethylamino)methyl]-1-(4-fluoro-2-hydroxybenzoyl)piperidin-3-ol

• ChemBase编号: 617909
• 分子式: C15H21FN2O3
• 平均质量: 296.3372432
• 单一同位素质量: 296.15362076
• SMILES: C(=O)(c1c(cc(cc1)F)O)N1C[C@H]([C@H](CN(C)C)CC1)O
• Canonical SMILES: CN(C[C@@H]1CCN(C[C@H]1O)C(=O)c1ccc(cc1O)F)C
• InChI: InChI=1S/C15H21FN2O3/c1-17(2)8-10-5-6-18(9-14(10)20)15(21)12-4-3-11(16)7-13(12)19/h3-4,7,10,14,19-20H,5-6,8-9H2,1-2H3/t10-,14+/m0/s1
• InChIKey: WAICCKFNYXMCGA-IINYFYTJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,4S)-4-[(dimethylamino)methyl]-1-(4-fluoro-2-hydroxybenzoyl)piperidin-3-ol
• IUPAC传统名: (3S,4S)-4-[(dimethylamino)methyl]-1-(4-fluoro-2-hydroxybenzoyl)piperidin-3-ol
• 别名: (3S*,4S*)-4-[(dimethylamino)methyl]-1-(4-fluoro-2-hydroxybenzoyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 7.173668
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5851825
• LogD (pH = 7.4): -0.20165895
• Log P: -0.08022293
• 摩尔折射率: 78.6589 cm^3
• 极化性: 29.635727 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: 0.39
• LOG S: -1.11
• 极化表面积: 64.01 Å^2
• 可自由旋转的化学键: 3