1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-2-methoxyethan-1-one

• ChemBase编号: 409501
• 分子式: C14H18FNO3
• 平均质量: 267.2960232
• 单一同位素质量: 267.12707166
• SMILES: N1(C(=O)COC)C[C@H]([C@@H](CC1)c1ccc(cc1)F)O
• Canonical SMILES: COCC(=O)N1CC[C@H]([C@@H](C1)O)c1ccc(cc1)F
• InChI: InChI=1S/C14H18FNO3/c1-19-9-14(18)16-7-6-12(13(17)8-16)10-2-4-11(15)5-3-10/h2-5,12-13,17H,6-9H2,1H3/t12-,13+/m0/s1
• InChIKey: XJAXKUYKKYFOPQ-QWHCGFSZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-2-methoxyethan-1-one
• IUPAC传统名: 1-[(3S,4S)-4-(4-fluorophenyl)-3-hydroxypiperidin-1-yl]-2-methoxyethanone
• 别名: (3S*,4S*)-4-(4-fluorophenyl)-1-(methoxyacetyl)piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 14.472867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6598835
• LogD (pH = 7.4): 0.6598835
• Log P: 0.6598835
• 摩尔折射率: 68.9992 cm^3
• 极化性: 26.566664 Å^3
• 极化表面积: 49.77 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: 3
• 质子供体: 1
• Log P: 1.12
• LOG S: -2.11
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 3