5-methyl-4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-(4-methylphenyl)piperazin-2-one

• ChemBase编号: 789314
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CN(C(C1)C)CC(CN1CCOCC1)(C)C)c1ccc(cc1)C
• Canonical SMILES: CC1CN(C(=O)CN1CC(CN1CCOCC1)(C)C)c1ccc(cc1)C
• InChI: InChI=1S/C21H33N3O2/c1-17-5-7-19(8-6-17)24-13-18(2)23(14-20(24)25)16-21(3,4)15-22-9-11-26-12-10-22/h5-8,18H,9-16H2,1-4H3
• InChIKey: ADJOCBQBXFKNBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-(4-methylphenyl)piperazin-2-one
• IUPAC传统名: 5-methyl-4-[2-methyl-2-(morpholin-4-ylmethyl)propyl]-1-(4-methylphenyl)piperazin-2-one
• 别名: 4-[2,2-dimethyl-3-(4-morpholinyl)propyl]-5-methyl-1-(4-methylphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 17.53539
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.18216959
• LogD (pH = 7.4): 2.0704856
• Log P: 2.5567713
• 摩尔折射率: 105.6752 cm^3
• 极化性: 41.36162 Å^3
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.67
• LOG S: -4.1
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 5