2-(dimethylamino)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide

• ChemBase编号: 614589
• 分子式: C16H24FN3O
• 平均质量: 293.3796632
• 单一同位素质量: 293.19034062
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CN(C)C)CCC1
• Canonical SMILES: CN(CC(=O)NC1CCCN(C1)Cc1ccccc1F)C
• InChI: InChI=1S/C16H24FN3O/c1-19(2)12-16(21)18-14-7-5-9-20(11-14)10-13-6-3-4-8-15(13)17/h3-4,6,8,14H,5,7,9-12H2,1-2H3,(H,18,21)
• InChIKey: QDNOZEQSKRXOAZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-(dimethylamino)-N-{1-[(2-fluorophenyl)methyl]piperidin-3-yl}acetamide
• 别名: N~1~-[1-(2-fluorobenzyl)-3-piperidinyl]-N~2~,N~2~-dimethylglycinamide

理论计算性质

JChem

• Acid pKa: 14.889327
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.0474613
• LogD (pH = 7.4): 0.8982466
• Log P: 1.4362704
• 摩尔折射率: 82.8509 cm^3
• 极化性: 31.925543 Å^3
• 极化表面积: 35.58 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: 3
• 质子供体: 1
• Log P: 2.41
• LOG S: -0.82
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4