2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide

• ChemBase编号: 462141
• 分子式: C24H38N4O4
• 平均质量: 446.58292
• 单一同位素质量: 446.28930572
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1CCN(CC1)CCOC)Cc1c(OCC)cccc1
• Canonical SMILES: COCCN1CCC(CC1)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1OCC
• InChI: InChI=1S/C24H38N4O4/c1-3-32-22-7-5-4-6-20(22)18-28-13-10-25-24(30)21(28)16-23(29)26-17-19-8-11-27(12-9-19)14-15-31-2/h4-7,19,21H,3,8-18H2,1-2H3,(H,25,30)(H,26,29)
• InChIKey: CFAALYRLKUWKDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide
• IUPAC传统名: 2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-{[1-(2-methoxyethyl)piperidin-4-yl]methyl}acetamide
• 别名: 2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 14.190483
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.1550004
• LogD (pH = 7.4): -0.9541879
• Log P: 0.62108827
• 摩尔折射率: 125.2078 cm^3
• 极化性: 48.86104 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.94
• LOG S: -0.28
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8