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

• ChemBase编号: 486801
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)CN(C(=O)CC2CC(NC(C2)(C)C)(C)C)CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)CC1CC(C)(C)NC(C1)(C)C
• InChI: InChI=1S/C21H31N3O2/c1-20(2)13-16(14-21(3,4)22-20)12-18(25)23-10-11-24(19(26)15-23)17-8-6-5-7-9-17/h5-9,16,22H,10-15H2,1-4H3
• InChIKey: WRXWQIASIJQXSC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302905
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5244162
• LogD (pH = 7.4): -1.1014663
• Log P: 1.708373
• 摩尔折射率: 102.8888 cm^3
• 极化性: 40.42508 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: 3.0
• LOG S: -4.37
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 3