N-{2-[1-(2-{1-[(4-methylphenyl)methyl]-3-oxopiperazin-2-yl}acetyl)piperidin-4-yl]ethyl}acetamide

• ChemBase编号: 441088
• 分子式: C23H34N4O3
• 平均质量: 414.54106
• 单一同位素质量: 414.26309097
• SMILES: C(C1N(Cc2ccc(cc2)C)CCNC1=O)C(=O)N1CCC(CC1)CCNC(=O)C
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)C(=O)CC1C(=O)NCCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C23H34N4O3/c1-17-3-5-20(6-4-17)16-27-14-11-25-23(30)21(27)15-22(29)26-12-8-19(9-13-26)7-10-24-18(2)28/h3-6,19,21H,7-16H2,1-2H3,(H,24,28)(H,25,30)
• InChIKey: NIWQSKHYRFHXOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.342783
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.49780974
• LogD (pH = 7.4): 0.52007675
• Log P: 0.5758577
• 摩尔折射率: 116.9429 cm^3
• 极化性: 45.25513 Å^3
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.41
• LOG S: -1.65
• 极化表面积: 81.75 Å^2
• 可自由旋转的化学键: 7