4-[(3R,4R)-4-amino-3-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

• ChemBase编号: 583578
• 分子式: C15H21FN2O2
• 平均质量: 280.3378432
• 单一同位素质量: 280.15870614
• SMILES: N1(C[C@H]([C@@H](CC1)N)O)CCCC(=O)c1ccc(cc1)F
• Canonical SMILES: N[C@@H]1CCN(C[C@H]1O)CCCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C15H21FN2O2/c16-12-5-3-11(4-6-12)14(19)2-1-8-18-9-7-13(17)15(20)10-18/h3-6,13,15,20H,1-2,7-10,17H2/t13-,15-/m1/s1
• InChIKey: GYANWKQJZXFHQD-UKRRQHHQSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 0.6116508
• 摩尔折射率: 76.0395 cm^3
• 极化性: 29.56238 Å^3
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 14.236109
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.9080045
• LogD (pH = 7.4): -1.7017491

Provided by Chembridge

• Log P: 0.58
• LOG S: -0.73
• 极化表面积: 66.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 4
• 质子供体: 2