1-(4-methylphenyl)-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]piperazin-2-one

• ChemBase编号: 854994
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CN(C(=O)CC2CC(NC(C2)(C)C)(C)C)CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C22H33N3O2/c1-16-6-8-18(9-7-16)25-11-10-24(15-20(25)27)19(26)12-17-13-21(2,3)23-22(4,5)14-17/h6-9,17,23H,10-15H2,1-5H3
• InChIKey: ZBSATJOWGUSDGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methylphenyl)-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]piperazin-2-one
• IUPAC传统名: 1-(4-methylphenyl)-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]piperazin-2-one
• 别名: 1-(4-methylphenyl)-4-[(2,2,6,6-tetramethyl-4-piperidinyl)acetyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.306025
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.0109948
• LogD (pH = 7.4): -0.58804494
• Log P: 2.2217944
• 摩尔折射率: 107.93 cm^3
• 极化性: 42.18952 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -4.86
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3