1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione

• ChemBase编号: 579546
• 分子式: C19H27FN2O3
• 平均质量: 350.4276832
• 单一同位素质量: 350.20057095
• SMILES: N1(C(=O)CCC(=O)c2ccc(cc2)F)C[C@H](C[C@@H](C1)CO)CN(C)C
• Canonical SMILES: OC[C@H]1C[C@H](CN(C)C)CN(C1)C(=O)CCC(=O)c1ccc(cc1)F
• InChI: InChI=1S/C19H27FN2O3/c1-21(2)10-14-9-15(13-23)12-22(11-14)19(25)8-7-18(24)16-3-5-17(20)6-4-16/h3-6,14-15,23H,7-13H2,1-2H3/t14-,15+/m1/s1
• InChIKey: JDVRLKSGGVRMHJ-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
• IUPAC传统名: 1-[(3R,5S)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-4-(4-fluorophenyl)butane-1,4-dione
• 别名: 4-[(3R*,5S*)-3-[(dimethylamino)methyl]-5-(hydroxymethyl)piperidin-1-yl]-1-(4-fluorophenyl)-4-oxobutan-1-one

理论计算性质

JChem

• Acid pKa: 14.873993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.456624
• LogD (pH = 7.4): -0.7852094
• Log P: 0.6376821
• 摩尔折射率: 95.6579 cm^3
• 极化性: 36.62679 Å^3
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.82
• LOG S: -2.6
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 7