N-cyclooctyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase编号: 376884
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCCCC1)Cc1cc(c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1C)CN1CCNC(=O)C1CC(=O)NC1CCCCCCC1
• InChI: InChI=1S/C23H35N3O3/c1-17-14-18(10-11-21(17)29-2)16-26-13-12-24-23(28)20(26)15-22(27)25-19-8-6-4-3-5-7-9-19/h10-11,14,19-20H,3-9,12-13,15-16H2,1-2H3,(H,24,28)(H,25,27)
• InChIKey: ZTGFKAWGADUDLX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclooctyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC传统名: N-cyclooctyl-2-{1-[(4-methoxy-3-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• 别名: N-cyclooctyl-2-[1-(4-methoxy-3-methylbenzyl)-3-oxo-2-piperazinyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.127996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2130227
• LogD (pH = 7.4): 2.9965694
• Log P: 3.0256782
• 摩尔折射率: 114.404 cm^3
• 极化性: 44.71735 Å^3
• 极化表面积: 70.67 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: 2
• Log P: 4.46
• LOG S: -2.93
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5