N-cyclohexyl-N-[2-(dimethylamino)ethyl]-2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 433834
• 分子式: C25H40N4O3
• 平均质量: 444.6101
• 单一同位素质量: 444.31004116
• SMILES: C(C(=O)N(CCN(C)C)C1CCCCC1)C1N(Cc2ccc(cc2)OCC)CCNC1=O
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)N(C1CCCCC1)CCN(C)C
• InChI: InChI=1S/C25H40N4O3/c1-4-32-22-12-10-20(11-13-22)19-28-15-14-26-25(31)23(28)18-24(30)29(17-16-27(2)3)21-8-6-5-7-9-21/h10-13,21,23H,4-9,14-19H2,1-3H3,(H,26,31)
• InChIKey: SXKQVQOOLFQPAX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.23204
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3494216
• LogD (pH = 7.4): 1.1008327
• Log P: 2.222248
• 摩尔折射率: 127.8252 cm^3
• 极化性: 50.003326 Å^3
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.53
• LOG S: -1.14
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 7