2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide

• ChemBase编号: 614782
• 分子式: C20H23FN2O2
• 平均质量: 342.4072232
• 单一同位素质量: 342.17435621
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)c1c(Cc2cc(c(cc2)C)F)cccc1
• Canonical SMILES: O[C@@H]1CNCC[C@H]1NC(=O)c1ccccc1Cc1ccc(c(c1)F)C
• InChI: InChI=1S/C20H23FN2O2/c1-13-6-7-14(11-17(13)21)10-15-4-2-3-5-16(15)20(25)23-18-8-9-22-12-19(18)24/h2-7,11,18-19,22,24H,8-10,12H2,1H3,(H,23,25)/t18-,19-/m1/s1
• InChIKey: HHJGIZMLMVSSMR-RTBURBONSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• IUPAC传统名: 2-[(3-fluoro-4-methylphenyl)methyl]-N-[(3R,4R)-3-hydroxypiperidin-4-yl]benzamide
• 别名: 2-(3-fluoro-4-methylbenzyl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]benzamide

理论计算性质

JChem

• Acid pKa: 14.180715
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -0.40830815
• LogD (pH = 7.4): 0.7611526
• Log P: 2.748943
• 摩尔折射率: 96.2814 cm^3
• 极化性: 36.563736 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.47
• LOG S: -3.81
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 4