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

• ChemBase编号: 488373
• 分子式: C24H40N4O
• 平均质量: 400.6006
• 单一同位素质量: 400.32021192
• SMILES: N1(CC(NC(=O)CN2CCN(CC2)CC)CCC1)Cc1ccc(CC(C)C)cc1
• Canonical SMILES: CCN1CCN(CC1)CC(=O)NC1CCCN(C1)Cc1ccc(cc1)CC(C)C
• InChI: InChI=1S/C24H40N4O/c1-4-26-12-14-27(15-13-26)19-24(29)25-23-6-5-11-28(18-23)17-22-9-7-21(8-10-22)16-20(2)3/h7-10,20,23H,4-6,11-19H2,1-3H3,(H,25,29)
• InChIKey: QCZIJXAQAUVFCU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.698098
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.7270912
• LogD (pH = 7.4): 1.7886883
• Log P: 3.1870737
• 摩尔折射率: 122.225 cm^3
• 极化性: 47.753933 Å^3
• 极化表面积: 38.82 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: 3.97
• LOG S: -1.71
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 6