4-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

• ChemBase编号: 833138
• 分子式: C17H24FNO3
• 平均质量: 309.3757632
• 单一同位素质量: 309.17402185
• SMILES: [C@]1([C@@H](CN(CC1)CCCC(=O)c1ccc(cc1)F)O)(O)CC
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)CCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C17H24FNO3/c1-2-17(22)9-11-19(12-16(17)21)10-3-4-15(20)13-5-7-14(18)8-6-13/h5-8,16,21-22H,2-4,9-12H2,1H3/t16-,17-/m1/s1
• InChIKey: OKSLAWDBECCAPB-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
• IUPAC传统名: 4-[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one
• 别名: 4-[(3R*,4R*)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

理论计算性质

JChem

• Acid pKa: 13.393204
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.9351268
• LogD (pH = 7.4): 0.8277923
• Log P: 1.5216317
• 摩尔折射率: 83.5442 cm^3
• 极化性: 32.350002 Å^3
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -1.8
• 极化表面积: 60.77 Å^2
• 可自由旋转的化学键: 6