N-[(2-fluorophenyl)methyl]-2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]acetamide

• ChemBase编号: 728399
• 分子式: C16H23FN2O2
• 平均质量: 294.3644232
• 单一同位素质量: 294.17435621
• SMILES: N1(C[C@H]([C@](CC1)(O)C)C)CC(=O)NCc1c(F)cccc1
• Canonical SMILES: O=C(CN1CC[C@]([C@@H](C1)C)(C)O)NCc1ccccc1F
• InChI: InChI=1S/C16H23FN2O2/c1-12-10-19(8-7-16(12,2)21)11-15(20)18-9-13-5-3-4-6-14(13)17/h3-6,12,21H,7-11H2,1-2H3,(H,18,20)/t12-,16+/m1/s1
• InChIKey: RQGLYPQKMQKLTN-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: N-[(2-fluorophenyl)methyl]-2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]acetamide
• IUPAC传统名: N-[(2-fluorophenyl)methyl]-2-[(3R,4S)-4-hydroxy-3,4-dimethylpiperidin-1-yl]acetamide
• 别名: N-(2-fluorobenzyl)-2-[(3R*,4S*)-4-hydroxy-3,4-dimethyl-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.438049
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.96696097
• LogD (pH = 7.4): 0.67271376
• Log P: 1.0300211
• 摩尔折射率: 80.3995 cm^3
• 极化性: 31.034592 Å^3
• 极化表面积: 52.57 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: 2
• Log P: 1.47
• LOG S: -2.6
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4