3-{1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide

• ChemBase编号: 481156
• 分子式: C23H35FN4O2
• 平均质量: 418.5480032
• 单一同位素质量: 418.2744046
• SMILES: N1(C(=O)CN2CCN(CC2)CC)CCC(CC1)CCC(=O)NCc1ccc(F)cc1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C23H35FN4O2/c1-2-26-13-15-27(16-14-26)18-23(30)28-11-9-19(10-12-28)5-8-22(29)25-17-20-3-6-21(24)7-4-20/h3-4,6-7,19H,2,5,8-18H2,1H3,(H,25,29)
• InChIKey: PVPIXRSJBVCBST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• IUPAC传统名: 3-{1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidin-4-yl}-N-[(4-fluorophenyl)methyl]propanamide
• 别名: 3-{1-[(4-ethyl-1-piperazinyl)acetyl]-4-piperidinyl}-N-(4-fluorobenzyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.913015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.87555313
• LogD (pH = 7.4): 0.87594193
• Log P: 1.5026791
• 摩尔折射率: 117.5929 cm^3
• 极化性: 45.304386 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 1.35
• LOG S: -2.22
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 7