3-{1-[2-(diethylamino)acetyl]piperidin-3-yl}-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase编号: 827105
• 分子式: C21H32FN3O2
• 平均质量: 377.4960832
• 单一同位素质量: 377.2478555
• SMILES: N1(C(=O)CN(CC)CC)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: CCN(CC(=O)N1CCCC(C1)CCC(=O)Nc1ccc(cc1C)F)CC
• InChI: InChI=1S/C21H32FN3O2/c1-4-24(5-2)15-21(27)25-12-6-7-17(14-25)8-11-20(26)23-19-10-9-18(22)13-16(19)3/h9-10,13,17H,4-8,11-12,14-15H2,1-3H3,(H,23,26)
• InChIKey: NRGNVTFKZGQOGE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.6285515
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.38565174
• LogD (pH = 7.4): 2.1542363
• Log P: 2.896838
• 摩尔折射率: 108.2014 cm^3
• 极化性: 40.73881 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.8
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5