N-({1-[2-(diethylamino)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide

• ChemBase编号: 335383
• 分子式: C19H28FN3O2
• 平均质量: 349.4429232
• 单一同位素质量: 349.21655537
• SMILES: N1(C(=O)CN(CC)CC)CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)CNC(=O)c1ccc(cc1)F)CC
• InChI: InChI=1S/C19H28FN3O2/c1-3-22(4-2)14-18(24)23-11-5-6-15(13-23)12-21-19(25)16-7-9-17(20)10-8-16/h7-10,15H,3-6,11-14H2,1-2H3,(H,21,25)
• InChIKey: NREPDFWSTXMVCI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(diethylamino)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• IUPAC传统名: N-({1-[2-(diethylamino)acetyl]piperidin-3-yl}methyl)-4-fluorobenzamide
• 别名: N-{[1-(N,N-diethylglycyl)-3-piperidinyl]methyl}-4-fluorobenzamide

理论计算性质

JChem

• Acid pKa: 14.7629
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.95994985
• LogD (pH = 7.4): 0.80863494
• Log P: 1.5512364
• 摩尔折射率: 97.6172 cm^3
• 极化性: 36.936836 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 2.25
• LOG S: -3.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 4