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

• ChemBase编号: 462927
• 分子式: C20H31FN4O
• 平均质量: 362.4847432
• 单一同位素质量: 362.24818985
• SMILES: N1(Cc2c(F)cccc2)CC(NC(=O)CN2CCN(CC2)CC)CCC1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NC1CCCN(C1)Cc1ccccc1F
• InChI: InChI=1S/C20H31FN4O/c1-2-23-10-12-24(13-11-23)16-20(26)22-18-7-5-9-25(15-18)14-17-6-3-4-8-19(17)21/h3-4,6,8,18H,2,5,7,9-16H2,1H3,(H,22,26)
• InChIKey: WPXPEKBBFSINQH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.007439
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4551408
• LogD (pH = 7.4): 0.80222803
• Log P: 1.6401979
• 摩尔折射率: 103.6496 cm^3
• 极化性: 40.087696 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.16
• LOG S: -0.57
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 5