2-{[(2-fluorophenyl)methyl](methyl)amino}-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase编号: 390037
• 分子式: C15H22FN3O2
• 平均质量: 295.3524832
• 单一同位素质量: 295.16960518
• SMILES: C(=O)(N[C@H]1[C@H](O)CNCC1)CN(Cc1c(F)cccc1)C
• Canonical SMILES: CN(Cc1ccccc1F)CC(=O)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C15H22FN3O2/c1-19(9-11-4-2-3-5-12(11)16)10-15(21)18-13-6-7-17-8-14(13)20/h2-5,13-14,17,20H,6-10H2,1H3,(H,18,21)/t13-,14-/m1/s1
• InChIKey: ZYEAZVRTMZIOGP-ZIAGYGMSSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC传统名: 2-{[(2-fluorophenyl)methyl](methyl)amino}-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• 别名: N~2~-(2-fluorobenzyl)-N~1~-[(3R*,4R*)-3-hydroxypiperidin-4-yl]-N~2~-methylglycinamide

理论计算性质

JChem

• Acid pKa: 13.388818
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -4.05465
• LogD (pH = 7.4): -2.1106331
• Log P: -0.09447521
• 摩尔折射率: 78.8741 cm^3
• 极化性: 30.728687 Å^3
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 0.31
• LOG S: -2.93
• 极化表面积: 64.6 Å^2
• 可自由旋转的化学键: 5